1-(1,4-diazepan-1-yl)-4-(4-nitroanilino)butan-1-one

C15H22N4O3 — CID 119417254

IUPAC1-(1,4-diazepan-1-yl)-4-(4-nitroanilino)butan-1-one
SMILESO=C(CCCNc1ccc([N+](=O)[O-])cc1)N1CCCNCC1
InChIInChI=1S/C15H22N4O3/c20-15(18-11-2-8-16-10-12-18)3-1-9-17-13-4-6-14(7-5-13)19(21)22/h4-7,16-17H,1-3,8-12H2
InChIKeyKVPSFKFSAHMOAF-UHFFFAOYSA-N
MW306.37 g/mol
LogP1.61
Rot. Bonds6

About 1-(1,4-diazepan-1-yl)-4-(4-nitroanilino)butan-1-one

1-(1,4-diazepan-1-yl)-4-(4-nitroanilino)butan-1-one (PubChem CID 119417254) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-4-(4-nitroanilino)butan-1-one.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-4-(4-nitroanilino)butan-1-one
PubChem CID119417254
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC Name1-(1,4-diazepan-1-yl)-4-(4-nitroanilino)butan-1-one
SMILESO=C(CCCNc1ccc([N+](=O)[O-])cc1)N1CCCNCC1
InChIInChI=1S/C15H22N4O3/c20-15(18-11-2-8-16-10-12-18)3-1-9-17-13-4-6-14(7-5-13)19(21)22/h4-7,16-17H,1-3,8-12H2
InChIKeyKVPSFKFSAHMOAF-UHFFFAOYSA-N
XLogP1.61
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-(4-ethyl-1,4-diazepan-1-yl)-4-(4-nitroanilino)butan-1-one
CID 56786192
1-[4-(4-fluorophenyl)piperazin-1-yl]-4-(4-nitroanilino)butan-1-one
CID 51210880
4-hydroxy-1-[4-(4-nitroanilino)butanoyl]piperidine-4-carboxylic acid
CID 119251285
1-(2-methylpiperazin-1-yl)-4-(4-nitroanilino)butan-1-one
CID 119472449
1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-nitroanilino)butan-1-one;hydrochloride
CID 119412131
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(4-nitroanilino)butan-1-one
CID 31370271
1-[(3R)-3-(morpholine-4-carbonyl)piperidin-1-yl]-4-(4-nitroanilino)butan-1-one
CID 51653150
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-(4-nitroanilino)butan-1-one
CID 60605793
4-nitro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 119400810
(2R)-1-[4-(4-nitroanilino)butanoyl]pyrrolidine-2-carboxamide
CID 95339539
N-(4-nitrophenyl)piperazine-1-carboxamide
CID 22614387
2-(4-nitrophenyl)-1-piperazin-1-ylethanone;hydrochloride
CID 119402554

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-4-(4-nitroanilino)butan-1-one?
The IUPAC name of 1-(1,4-diazepan-1-yl)-4-(4-nitroanilino)butan-1-one (CID 119417254) is 1-(1,4-diazepan-1-yl)-4-(4-nitroanilino)butan-1-one.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-4-(4-nitroanilino)butan-1-one?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-4-(4-nitroanilino)butan-1-one is O=C(CCCNc1ccc([N+](=O)[O-])cc1)N1CCCNCC1.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-4-(4-nitroanilino)butan-1-one?
The InChIKey is KVPSFKFSAHMOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3/c20-15(18-11-2-8-16-10-12-18)3-1-9-17-13-4-6-14(7-5-13)19(21)22/h4-7,16-17H,1-3,8-12H2.
What are the key properties of 1-(1,4-diazepan-1-yl)-4-(4-nitroanilino)butan-1-one?
1-(1,4-diazepan-1-yl)-4-(4-nitroanilino)butan-1-one has a molecular weight of 306.37 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-4-(4-nitroanilino)butan-1-one is sourced from PubChem (CID 119417254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).