1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-3-(2-nitroanilino)propan-1-one

C22H26N4O4 — CID 55563874

IUPAC1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-3-(2-nitroanilino)propan-1-one
SMILESCc1cccc(C(=O)N2CCCN(C(=O)CCNc3ccccc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C22H26N4O4/c1-17-6-4-7-18(16-17)22(28)25-13-5-12-24(14-15-25)21(27)10-11-23-19-8-2-3-9-20(19)26(29)30/h2-4,6-9,16,23H,5,10-15H2,1H3
InChIKeyGNTWWUBXKYKLDP-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.08
Rot. Bonds6

About 1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-3-(2-nitroanilino)propan-1-one

1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-3-(2-nitroanilino)propan-1-one (PubChem CID 55563874) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-3-(2-nitroanilino)propan-1-one.

Molecular Properties

Compound Name1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-3-(2-nitroanilino)propan-1-one
PubChem CID55563874
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-3-(2-nitroanilino)propan-1-one
SMILESCc1cccc(C(=O)N2CCCN(C(=O)CCNc3ccccc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C22H26N4O4/c1-17-6-4-7-18(16-17)22(28)25-13-5-12-24(14-15-25)21(27)10-11-23-19-8-2-3-9-20(19)26(29)30/h2-4,6-9,16,23H,5,10-15H2,1H3
InChIKeyGNTWWUBXKYKLDP-UHFFFAOYSA-N
XLogP3.08
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.08
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-benzyl-1,4-diazepan-1-yl)-3-(2-nitroanilino)propan-1-one
CID 51337320
4-(methylamino)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 119710618
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(2-nitroanilino)propan-1-one
CID 25333112
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-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(2-nitroanilino)propan-1-one
CID 16622282
1-[3-(2-nitroanilino)propanoyl]-4-phenylpiperidine-4-carboxylic acid
CID 119168214
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(2-nitroanilino)propan-1-one
CID 119409986
2-methoxy-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108547620
tert-butyl N-[2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543146
1-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-3-(2-nitroanilino)propan-1-one
CID 16622374
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2-nitroanilino)propan-1-one;hydrochloride
CID 119593457
3-(2-nitroanilino)-1-[2-(piperidine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]propan-1-one
CID 75398909

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-3-(2-nitroanilino)propan-1-one?
The IUPAC name of 1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-3-(2-nitroanilino)propan-1-one (CID 55563874) is 1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-3-(2-nitroanilino)propan-1-one.
What is the SMILES notation for 1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-3-(2-nitroanilino)propan-1-one?
The canonical SMILES for 1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-3-(2-nitroanilino)propan-1-one is Cc1cccc(C(=O)N2CCCN(C(=O)CCNc3ccccc3[N+](=O)[O-])CC2)c1.
What is the InChIKey of 1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-3-(2-nitroanilino)propan-1-one?
The InChIKey is GNTWWUBXKYKLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-17-6-4-7-18(16-17)22(28)25-13-5-12-24(14-15-25)21(27)10-11-23-19-8-2-3-9-20(19)26(29)30/h2-4,6-9,16,23H,5,10-15H2,1H3.
What are the key properties of 1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-3-(2-nitroanilino)propan-1-one?
1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-3-(2-nitroanilino)propan-1-one has a molecular weight of 410.47 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-3-(2-nitroanilino)propan-1-one is sourced from PubChem (CID 55563874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).