butan-1-ol;tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;5-chloro-2-nitropyridine;methane;methanol;1-[(2-methylpropan-2-yl)oxymethyl]-4-(6-nitro-3-pyridinyl)piperazine;1-(6-nitro-3-pyridinyl)piperazine;piperazine;hydrate;hydrochloride

C53H94Cl2N16O12 — CID 158140229

IUPACbutan-1-ol;tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;5-chloro-2-nitropyridine;methane;methanol;1-[(2-methylpropan-2-yl)oxymethyl]-4-(6-nitro-3-pyridinyl)piperazine;1-(6-nitro-3-pyridinyl)piperazine;piperazine;hydrate;hydrochloride
SMILESC.C.C1CNCCN1.CC(C)(C)OC(=O)N1CCN(c2ccc(N)nc2)CC1.CC(C)(C)OCN1CCN(c2ccc([N+](=O)[O-])nc2)CC1.CCCCO.CO.Cl.O.O=[N+]([O-])c1ccc(Cl)cn1.O=[N+]([O-])c1ccc(N2CCNCC2)cn1
InChIInChI=1S/C14H22N4O3.C14H22N4O2.C9H12N4O2.C5H3ClN2O2.C4H10N2.C4H10O.CH4O.2CH4.ClH.H2O/c1-14(2,3)21-11-16-6-8-17(9-7-16)12-4-5-13(15-10-12)18(19)20;1-14(2,3)20-13(19)18-8-6-17(7-9-18)11-4-5-12(15)16-10-11;14-13(15)9-2-1-8(7-11-9)12-5-3-10-4-6-12;6-4-1-2-5(7-3-4)8(9)10;1-2-6-4-3-5-1;1-2-3-4-5;1-2;;;;/h4-5,10H,6-9,11H2,1-3H3;4-5,10H,6-9H2,1-3H3,(H2,15,16);1-2,7,10H,3-6H2;1-3H;5-6H,1-4H2;5H,2-4H2,1H3;2H,1H3;2*1H4;1H;1H2
InChIKeyXJGGTBSWXMENMY-UHFFFAOYSA-N
MW1218.34 g/mol
LogP6.08
Rot. Bonds10

About butan-1-ol;tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;5-chloro-2-nitropyridine;methane;methanol;1-[(2-methylpropan-2-yl)oxymethyl]-4-(6-nitro-3-pyridinyl)piperazine;1-(6-nitro-3-pyridinyl)piperazine;piperazine;hydrate;hydrochloride

butan-1-ol;tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;5-chloro-2-nitropyridine;methane;methanol;1-[(2-methylpropan-2-yl)oxymethyl]-4-(6-nitro-3-pyridinyl)piperazine;1-(6-nitro-3-pyridinyl)piperazine;piperazine;hydrate;hydrochloride (PubChem CID 158140229) has the molecular formula C53H94Cl2N16O12 and a molecular weight of 1218.34 g/mol. Its IUPAC name is butan-1-ol;tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;5-chloro-2-nitropyridine;methane;methanol;1-[(2-methylpropan-2-yl)oxymethyl]-4-(6-nitro-3-pyridinyl)piperazine;1-(6-nitro-3-pyridinyl)piperazine;piperazine;hydrate;hydrochloride.

Molecular Properties

Compound Namebutan-1-ol;tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;5-chloro-2-nitropyridine;methane;methanol;1-[(2-methylpropan-2-yl)oxymethyl]-4-(6-nitro-3-pyridinyl)piperazine;1-(6-nitro-3-pyridinyl)piperazine;piperazine;hydrate;hydrochloride
PubChem CID158140229
Molecular FormulaC53H94Cl2N16O12
Molecular Weight1218.34 g/mol
Exact Mass1216.66
IUPAC Namebutan-1-ol;tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;5-chloro-2-nitropyridine;methane;methanol;1-[(2-methylpropan-2-yl)oxymethyl]-4-(6-nitro-3-pyridinyl)piperazine;1-(6-nitro-3-pyridinyl)piperazine;piperazine;hydrate;hydrochloride
SMILESC.C.C1CNCCN1.CC(C)(C)OC(=O)N1CCN(c2ccc(N)nc2)CC1.CC(C)(C)OCN1CCN(c2ccc([N+](=O)[O-])nc2)CC1.CCCCO.CO.Cl.O.O=[N+]([O-])c1ccc(Cl)cn1.O=[N+]([O-])c1ccc(N2CCNCC2)cn1
InChIInChI=1S/C14H22N4O3.C14H22N4O2.C9H12N4O2.C5H3ClN2O2.C4H10N2.C4H10O.CH4O.2CH4.ClH.H2O/c1-14(2,3)21-11-16-6-8-17(9-7-16)12-4-5-13(15-10-12)18(19)20;1-14(2,3)20-13(19)18-8-6-17(7-9-18)11-4-5-12(15)16-10-11;14-13(15)9-2-1-8(7-11-9)12-5-3-10-4-6-12;6-4-1-2-5(7-3-4)8(9)10;1-2-6-4-3-5-1;1-2-3-4-5;1-2;;;;/h4-5,10H,6-9,11H2,1-3H3;4-5,10H,6-9H2,1-3H3,(H2,15,16);1-2,7,10H,3-6H2;1-3H;5-6H,1-4H2;5H,2-4H2,1H3;2H,1H3;2*1H4;1H;1H2
InChIKeyXJGGTBSWXMENMY-UHFFFAOYSA-N
XLogP6.08
TPSA366.78 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds10
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001218.34
LogP ≤ 56.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze butan-1-ol;tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;5-chloro-2-nitropyridine;methane;methanol;1-[(2-methylpropan-2-yl)oxymethyl]-4-(6-nitro-3-pyridinyl)piperazine;1-(6-nitro-3-pyridinyl)piperazine;piperazine;hydrate;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

5-Chloro-2-nitropyridine;1-ethyl-4-(6-nitro-3-pyridinyl)piperazine;5-(4-ethylpiperazin-1-yl)pyridin-2-amine;methane;2-nitro-5-piperidin-1-ylpyridine;2,2,2-trifluoroacetic acid
CID 167559267
tert-butyl 4-[(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate;(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-1-cyclohexyl-2-ethylpiperazine
CID 91548346
1-(6-Amino-3-pyridinyl)-3,6-dimethylpiperidin-3-ol;tert-butyl 5-hydroxy-2,5-dimethylpiperidine-1-carboxylate;3,6-dimethyl-1-(6-nitro-3-pyridinyl)piperidin-3-ol;3,6-dimethylpiperidin-3-ol;5-fluoro-2-nitropyridine
CID 157472573
tert-butyl 4-[(2S)-4-(3-chloro-5-isocyano-2-pyridinyl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate;(2S)-4-(3-chloro-5-isocyano-2-pyridinyl)-2-ethyl-1-piperidin-4-ylpiperazine
CID 157476139
tert-butyl (2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;[(2R)-4-(6-nitro-3-pyridinyl)piperazin-2-yl]methanol;hydrochloride
CID 157550674
tert-butyl N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;2-chloro-3-nitropyridine
CID 157717588
N-benzyl-2-chloro-5-nitropyridin-4-amine;4-N-benzyl-5-nitropyridine-2,4-diamine;tert-butyl N-[5-amino-4-(benzylamino)-2-pyridinyl]carbamate;tert-butyl N-[4-(benzylamino)-5-nitro-2-pyridinyl]carbamate;2,4-dichloro-5-nitropyridine;phenylmethanamine
CID 157808149
Tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-5-nitropyridine
CID 157836848
Tert-butyl 2-(2-hydroxypropan-2-yl)morpholine-4-carboxylate;tert-butyl 2-(2-methoxypropan-2-yl)morpholine-4-carboxylate;5-fluoro-2-nitropyridine;2-(2-methoxypropan-2-yl)morpholine;5-[2-(2-methoxypropan-2-yl)morpholin-4-yl]pyridin-2-amine;2-(2-methoxypropan-2-yl)-4-(6-nitro-3-pyridinyl)morpholine
CID 157839129
Tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-(3-chloro-2-oxopropyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;5-chloro-2-nitropyridine
CID 157906244
1-(5-Amino-2-pyridinyl)piperidin-4-ol;2-chloro-5-nitropyridine;iodoethane;methane;1-(5-nitro-2-pyridinyl)piperidin-4-ol;piperidin-4-ol
CID 157939378
tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;N-hydroxy-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridin-2-amine oxide;methane;methanol
CID 157983928

Frequently Asked Questions

What is the IUPAC name of butan-1-ol;tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;5-chloro-2-nitropyridine;methane;methanol;1-[(2-methylpropan-2-yl)oxymethyl]-4-(6-nitro-3-pyridinyl)piperazine;1-(6-nitro-3-pyridinyl)piperazine;piperazine;hydrate;hydrochloride?
The IUPAC name of butan-1-ol;tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;5-chloro-2-nitropyridine;methane;methanol;1-[(2-methylpropan-2-yl)oxymethyl]-4-(6-nitro-3-pyridinyl)piperazine;1-(6-nitro-3-pyridinyl)piperazine;piperazine;hydrate;hydrochloride (CID 158140229) is butan-1-ol;tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;5-chloro-2-nitropyridine;methane;methanol;1-[(2-methylpropan-2-yl)oxymethyl]-4-(6-nitro-3-pyridinyl)piperazine;1-(6-nitro-3-pyridinyl)piperazine;piperazine;hydrate;hydrochloride.
What is the SMILES notation for butan-1-ol;tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;5-chloro-2-nitropyridine;methane;methanol;1-[(2-methylpropan-2-yl)oxymethyl]-4-(6-nitro-3-pyridinyl)piperazine;1-(6-nitro-3-pyridinyl)piperazine;piperazine;hydrate;hydrochloride?
The canonical SMILES for butan-1-ol;tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;5-chloro-2-nitropyridine;methane;methanol;1-[(2-methylpropan-2-yl)oxymethyl]-4-(6-nitro-3-pyridinyl)piperazine;1-(6-nitro-3-pyridinyl)piperazine;piperazine;hydrate;hydrochloride is C.C.C1CNCCN1.CC(C)(C)OC(=O)N1CCN(c2ccc(N)nc2)CC1.CC(C)(C)OCN1CCN(c2ccc([N+](=O)[O-])nc2)CC1.CCCCO.CO.Cl.O.O=[N+]([O-])c1ccc(Cl)cn1.O=[N+]([O-])c1ccc(N2CCNCC2)cn1.
What is the InChIKey of butan-1-ol;tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;5-chloro-2-nitropyridine;methane;methanol;1-[(2-methylpropan-2-yl)oxymethyl]-4-(6-nitro-3-pyridinyl)piperazine;1-(6-nitro-3-pyridinyl)piperazine;piperazine;hydrate;hydrochloride?
The InChIKey is XJGGTBSWXMENMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3.C14H22N4O2.C9H12N4O2.C5H3ClN2O2.C4H10N2.C4H10O.CH4O.2CH4.ClH.H2O/c1-14(2,3)21-11-16-6-8-17(9-7-16)12-4-5-13(15-10-12)18(19)20;1-14(2,3)20-13(19)18-8-6-17(7-9-18)11-4-5-12(15)16-10-11;14-13(15)9-2-1-8(7-11-9)12-5-3-10-4-6-12;6-4-1-2-5(7-3-4)8(9)10;1-2-6-4-3-5-1;1-2-3-4-5;1-2;;;;/h4-5,10H,6-9,11H2,1-3H3;4-5,10H,6-9H2,1-3H3,(H2,15,16);1-2,7,10H,3-6H2;1-3H;5-6H,1-4H2;5H,2-4H2,1H3;2H,1H3;2*1H4;1H;1H2.
What are the key properties of butan-1-ol;tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;5-chloro-2-nitropyridine;methane;methanol;1-[(2-methylpropan-2-yl)oxymethyl]-4-(6-nitro-3-pyridinyl)piperazine;1-(6-nitro-3-pyridinyl)piperazine;piperazine;hydrate;hydrochloride?
butan-1-ol;tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;5-chloro-2-nitropyridine;methane;methanol;1-[(2-methylpropan-2-yl)oxymethyl]-4-(6-nitro-3-pyridinyl)piperazine;1-(6-nitro-3-pyridinyl)piperazine;piperazine;hydrate;hydrochloride has a molecular weight of 1218.34 g/mol, XLogP of 6.08, 10 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-ol;tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;5-chloro-2-nitropyridine;methane;methanol;1-[(2-methylpropan-2-yl)oxymethyl]-4-(6-nitro-3-pyridinyl)piperazine;1-(6-nitro-3-pyridinyl)piperazine;piperazine;hydrate;hydrochloride is sourced from PubChem (CID 158140229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).