tert-butyl 4-[3-(butylamino)-4-nitrophenyl]piperazine-1-carboxylate

C19H30N4O4 — CID 154638087

IUPACtert-butyl 4-[3-(butylamino)-4-nitrophenyl]piperazine-1-carboxylate
SMILESCCCCNc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H30N4O4/c1-5-6-9-20-16-14-15(7-8-17(16)23(25)26)21-10-12-22(13-11-21)18(24)27-19(2,3)4/h7-8,14,20H,5-6,9-13H2,1-4H3
InChIKeyVCYBWBSDOAQNGZ-UHFFFAOYSA-N
MW378.47 g/mol
LogP3.86
Rot. Bonds6

About tert-butyl 4-[3-(butylamino)-4-nitrophenyl]piperazine-1-carboxylate

tert-butyl 4-[3-(butylamino)-4-nitrophenyl]piperazine-1-carboxylate (PubChem CID 154638087) has the molecular formula C19H30N4O4 and a molecular weight of 378.47 g/mol. Its IUPAC name is tert-butyl 4-[3-(butylamino)-4-nitrophenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(butylamino)-4-nitrophenyl]piperazine-1-carboxylate
PubChem CID154638087
Molecular FormulaC19H30N4O4
Molecular Weight378.47 g/mol
Exact Mass378.23
IUPAC Nametert-butyl 4-[3-(butylamino)-4-nitrophenyl]piperazine-1-carboxylate
SMILESCCCCNc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H30N4O4/c1-5-6-9-20-16-14-15(7-8-17(16)23(25)26)21-10-12-22(13-11-21)18(24)27-19(2,3)4/h7-8,14,20H,5-6,9-13H2,1-4H3
InChIKeyVCYBWBSDOAQNGZ-UHFFFAOYSA-N
XLogP3.86
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(3-acetamido-4-nitrophenyl)piperazine-1-carboxylate
CID 166571535
tert-butyl 4-(3-nitro-4-sulfanylphenyl)piperazine-1-carboxylate
CID 135198671
tert-butyl 9-[3-[[(2R)-5-hydroxy-2-methylpentyl]amino]-4-nitrophenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 176823957
tert-butyl 4-(4-amino-3-fluorophenyl)piperazine-1-carboxylate;tert-butyl 4-(3-fluoro-4-nitrophenyl)piperazine-1-carboxylate;2,4-difluoro-1-nitrobenzene
CID 159928481
tert-butyl 4-[[1-(3-hydroxy-4-nitrophenyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 172591174
[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]-phenylmethanone
CID 2973637
(3,4-dimethylphenyl)-[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]methanone
CID 17324353
1-[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]ethanone
CID 2890856
tert-butyl 4-[4-amino-3-[(2-methoxy-2-oxoethyl)carbamoyl]phenyl]-1,4-diazepane-1-carboxylate;tert-butyl 4-[3-[(2-methoxy-2-oxoethyl)carbamoyl]-4-nitrophenyl]-1,4-diazepane-1-carboxylate
CID 162010902
(4-ethoxyphenyl)-[4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]methanone
CID 2975856
tert-butyl 4-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 58071495
2-methyl-1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]propan-1-one
CID 2916761

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(butylamino)-4-nitrophenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(butylamino)-4-nitrophenyl]piperazine-1-carboxylate (CID 154638087) is tert-butyl 4-[3-(butylamino)-4-nitrophenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(butylamino)-4-nitrophenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(butylamino)-4-nitrophenyl]piperazine-1-carboxylate is CCCCNc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl 4-[3-(butylamino)-4-nitrophenyl]piperazine-1-carboxylate?
The InChIKey is VCYBWBSDOAQNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O4/c1-5-6-9-20-16-14-15(7-8-17(16)23(25)26)21-10-12-22(13-11-21)18(24)27-19(2,3)4/h7-8,14,20H,5-6,9-13H2,1-4H3.
What are the key properties of tert-butyl 4-[3-(butylamino)-4-nitrophenyl]piperazine-1-carboxylate?
tert-butyl 4-[3-(butylamino)-4-nitrophenyl]piperazine-1-carboxylate has a molecular weight of 378.47 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(butylamino)-4-nitrophenyl]piperazine-1-carboxylate is sourced from PubChem (CID 154638087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).