tert-butyl 3-[[(6-nitro-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate

C18H25N5O4 — CID 71631132

IUPACtert-butyl 3-[[(6-nitro-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CNc2nc3ccc([N+](=O)[O-])cc3[nH]2)C1
InChIInChI=1S/C18H25N5O4/c1-18(2,3)27-17(24)22-8-4-5-12(11-22)10-19-16-20-14-7-6-13(23(25)26)9-15(14)21-16/h6-7,9,12H,4-5,8,10-11H2,1-3H3,(H2,19,20,21)
InChIKeyKGFTZIIOJJEHSA-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.53
Rot. Bonds4

About tert-butyl 3-[[(6-nitro-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate

tert-butyl 3-[[(6-nitro-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate (PubChem CID 71631132) has the molecular formula C18H25N5O4 and a molecular weight of 375.43 g/mol. Its IUPAC name is tert-butyl 3-[[(6-nitro-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(6-nitro-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate
PubChem CID71631132
Molecular FormulaC18H25N5O4
Molecular Weight375.43 g/mol
Exact Mass375.19
IUPAC Nametert-butyl 3-[[(6-nitro-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CNc2nc3ccc([N+](=O)[O-])cc3[nH]2)C1
InChIInChI=1S/C18H25N5O4/c1-18(2,3)27-17(24)22-8-4-5-12(11-22)10-19-16-20-14-7-6-13(23(25)26)9-15(14)21-16/h6-7,9,12H,4-5,8,10-11H2,1-3H3,(H2,19,20,21)
InChIKeyKGFTZIIOJJEHSA-UHFFFAOYSA-N
XLogP3.53
TPSA113.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R)-3-[[(6-nitro-1H-benzimidazol-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 97171204
tert-butyl (3S)-3-[[(6-nitroquinoxalin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 97172273
tert-butyl (3R)-3-[(6-nitro-1H-benzimidazol-2-yl)sulfonyl]pyrrolidine-1-carboxylate
CID 71629580
tert-butyl (3R)-3-[(1H-imidazo[4,5-b]pyridin-2-ylamino)methyl]piperidine-1-carboxylate
CID 97172312
tert-butyl (3S)-3-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]pyrrolidine-1-carboxylate
CID 71301801
tert-butyl (3S)-3-[[(6-nitroquinoxalin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 97171211
tert-butyl 4-[3-[(6-nitro-1H-benzimidazol-2-yl)oxy]propyl]piperidine-1-carboxylate
CID 71630032
N-[(1-ethylpyrrolidin-2-yl)methyl]-6-nitro-1H-benzimidazol-2-amine
CID 78911140
tert-butyl (2S)-2-[(6-nitro-1H-benzimidazol-2-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 97172855
tert-butyl N-[[(2R)-1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-2-yl]methyl]carbamate
CID 97174544
tert-butyl 3-[(5-nitro-1,3-benzothiazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate
CID 71302760
ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]-3H-benzimidazole-5-carboxylate
CID 69066675

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(6-nitro-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(6-nitro-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate (CID 71631132) is tert-butyl 3-[[(6-nitro-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(6-nitro-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(6-nitro-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(CNc2nc3ccc([N+](=O)[O-])cc3[nH]2)C1.
What is the InChIKey of tert-butyl 3-[[(6-nitro-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is KGFTZIIOJJEHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O4/c1-18(2,3)27-17(24)22-8-4-5-12(11-22)10-19-16-20-14-7-6-13(23(25)26)9-15(14)21-16/h6-7,9,12H,4-5,8,10-11H2,1-3H3,(H2,19,20,21).
What are the key properties of tert-butyl 3-[[(6-nitro-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate?
tert-butyl 3-[[(6-nitro-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 375.43 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(6-nitro-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 71631132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).