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

C17H26N4O3 — CID 56786192

IUPAC1-(4-ethyl-1,4-diazepan-1-yl)-4-(4-nitroanilino)butan-1-one
SMILESCCN1CCCN(C(=O)CCCNc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C17H26N4O3/c1-2-19-11-4-12-20(14-13-19)17(22)5-3-10-18-15-6-8-16(9-7-15)21(23)24/h6-9,18H,2-5,10-14H2,1H3
InChIKeyOBIRLPWFKHQDQH-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.34
Rot. Bonds7

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

1-(4-ethyl-1,4-diazepan-1-yl)-4-(4-nitroanilino)butan-1-one (PubChem CID 56786192) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is 1-(4-ethyl-1,4-diazepan-1-yl)-4-(4-nitroanilino)butan-1-one.

Molecular Properties

Compound Name1-(4-ethyl-1,4-diazepan-1-yl)-4-(4-nitroanilino)butan-1-one
PubChem CID56786192
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC Name1-(4-ethyl-1,4-diazepan-1-yl)-4-(4-nitroanilino)butan-1-one
SMILESCCN1CCCN(C(=O)CCCNc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C17H26N4O3/c1-2-19-11-4-12-20(14-13-19)17(22)5-3-10-18-15-6-8-16(9-7-15)21(23)24/h6-9,18H,2-5,10-14H2,1H3
InChIKeyOBIRLPWFKHQDQH-UHFFFAOYSA-N
XLogP2.34
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.34
H-Bond Donors ≤ 51
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-(1,4-diazepan-1-yl)-4-(4-nitroanilino)butan-1-one
CID 119417254
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(4-nitroanilino)butan-1-one
CID 31370271
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-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-nitroanilino)butan-1-one;hydrochloride
CID 119412131
N-(1-ethylpyrazol-4-yl)-1-[4-(4-nitroanilino)butanoyl]piperidine-4-carboxamide
CID 86973524
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-(4-nitroanilino)butan-1-one
CID 60605793
N-[4-[[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]amino]phenyl]acetamide
CID 109017571
1-(2-methylpiperazin-1-yl)-4-(4-nitroanilino)butan-1-one
CID 119472449
1-[(3R)-3-(morpholine-4-carbonyl)piperidin-1-yl]-4-(4-nitroanilino)butan-1-one
CID 51653150
(2R)-1-[4-(4-nitroanilino)butanoyl]pyrrolidine-2-carboxamide
CID 95339539
1-(azetidin-1-yl)-3-(4-nitrophenyl)propan-1-one
CID 69030579

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethyl-1,4-diazepan-1-yl)-4-(4-nitroanilino)butan-1-one?
The IUPAC name of 1-(4-ethyl-1,4-diazepan-1-yl)-4-(4-nitroanilino)butan-1-one (CID 56786192) is 1-(4-ethyl-1,4-diazepan-1-yl)-4-(4-nitroanilino)butan-1-one.
What is the SMILES notation for 1-(4-ethyl-1,4-diazepan-1-yl)-4-(4-nitroanilino)butan-1-one?
The canonical SMILES for 1-(4-ethyl-1,4-diazepan-1-yl)-4-(4-nitroanilino)butan-1-one is CCN1CCCN(C(=O)CCCNc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 1-(4-ethyl-1,4-diazepan-1-yl)-4-(4-nitroanilino)butan-1-one?
The InChIKey is OBIRLPWFKHQDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3/c1-2-19-11-4-12-20(14-13-19)17(22)5-3-10-18-15-6-8-16(9-7-15)21(23)24/h6-9,18H,2-5,10-14H2,1H3.
What are the key properties of 1-(4-ethyl-1,4-diazepan-1-yl)-4-(4-nitroanilino)butan-1-one?
1-(4-ethyl-1,4-diazepan-1-yl)-4-(4-nitroanilino)butan-1-one has a molecular weight of 334.42 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethyl-1,4-diazepan-1-yl)-4-(4-nitroanilino)butan-1-one is sourced from PubChem (CID 56786192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).