1-(4-benzyl-1,4-diazepan-1-yl)-3-(2-nitroanilino)propan-1-one

C21H26N4O3 — CID 51337320

IUPAC1-(4-benzyl-1,4-diazepan-1-yl)-3-(2-nitroanilino)propan-1-one
SMILESO=C(CCNc1ccccc1[N+](=O)[O-])N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H26N4O3/c26-21(11-12-22-19-9-4-5-10-20(19)25(27)28)24-14-6-13-23(15-16-24)17-18-7-2-1-3-8-18/h1-5,7-10,22H,6,11-17H2
InChIKeyFQTVFDCYXMPFNO-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.13
Rot. Bonds7

About 1-(4-benzyl-1,4-diazepan-1-yl)-3-(2-nitroanilino)propan-1-one

1-(4-benzyl-1,4-diazepan-1-yl)-3-(2-nitroanilino)propan-1-one (PubChem CID 51337320) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 1-(4-benzyl-1,4-diazepan-1-yl)-3-(2-nitroanilino)propan-1-one.

Molecular Properties

Compound Name1-(4-benzyl-1,4-diazepan-1-yl)-3-(2-nitroanilino)propan-1-one
PubChem CID51337320
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name1-(4-benzyl-1,4-diazepan-1-yl)-3-(2-nitroanilino)propan-1-one
SMILESO=C(CCNc1ccccc1[N+](=O)[O-])N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H26N4O3/c26-21(11-12-22-19-9-4-5-10-20(19)25(27)28)24-14-6-13-23(15-16-24)17-18-7-2-1-3-8-18/h1-5,7-10,22H,6,11-17H2
InChIKeyFQTVFDCYXMPFNO-UHFFFAOYSA-N
XLogP3.13
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(2-nitroanilino)propan-1-one
CID 25333112
1-(4-benzylpiperazin-1-yl)-3-(2-ethylanilino)propan-1-one
CID 109026883
1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-3-(2-nitroanilino)propan-1-one
CID 55563874
2-(4-benzylpiperazin-1-yl)-N-(2-nitrophenyl)-2-oxoacetamide
CID 44902603
1-[3-(2-nitroanilino)propanoyl]-4-phenylpiperidine-4-carboxylic acid
CID 119168214
1-(4-benzylpiperazin-1-yl)-3-nitropropan-1-one
CID 56666107
3-(4-benzylpiperazin-1-yl)-N-(2-nitrophenyl)propanamide
CID 14762588
1-[4-[(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)methyl]piperazin-1-yl]-3-(2-nitroanilino)propan-1-one
CID 112809154
1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 99247163
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(2-nitroanilino)propan-1-one
CID 119409986
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-nitrobenzamide
CID 7964592
1-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-3-(2-nitroanilino)propan-1-one
CID 16622374

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzyl-1,4-diazepan-1-yl)-3-(2-nitroanilino)propan-1-one?
The IUPAC name of 1-(4-benzyl-1,4-diazepan-1-yl)-3-(2-nitroanilino)propan-1-one (CID 51337320) is 1-(4-benzyl-1,4-diazepan-1-yl)-3-(2-nitroanilino)propan-1-one.
What is the SMILES notation for 1-(4-benzyl-1,4-diazepan-1-yl)-3-(2-nitroanilino)propan-1-one?
The canonical SMILES for 1-(4-benzyl-1,4-diazepan-1-yl)-3-(2-nitroanilino)propan-1-one is O=C(CCNc1ccccc1[N+](=O)[O-])N1CCCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzyl-1,4-diazepan-1-yl)-3-(2-nitroanilino)propan-1-one?
The InChIKey is FQTVFDCYXMPFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c26-21(11-12-22-19-9-4-5-10-20(19)25(27)28)24-14-6-13-23(15-16-24)17-18-7-2-1-3-8-18/h1-5,7-10,22H,6,11-17H2.
What are the key properties of 1-(4-benzyl-1,4-diazepan-1-yl)-3-(2-nitroanilino)propan-1-one?
1-(4-benzyl-1,4-diazepan-1-yl)-3-(2-nitroanilino)propan-1-one has a molecular weight of 382.46 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzyl-1,4-diazepan-1-yl)-3-(2-nitroanilino)propan-1-one is sourced from PubChem (CID 51337320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).