N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-3-(4-phenylphenyl)prop-2-enamide

C30H32N4O3 — CID 74011862

IUPACN-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-3-(4-phenylphenyl)prop-2-enamide
SMILESNCc1cccc(NC(=O)CN2CCCCC(NC(=O)C=Cc3ccc(-c4ccccc4)cc3)C2=O)c1
InChIInChI=1S/C30H32N4O3/c31-20-23-7-6-10-26(19-23)32-29(36)21-34-18-5-4-11-27(30(34)37)33-28(35)17-14-22-12-15-25(16-13-22)24-8-2-1-3-9-24/h1-3,6-10,12-17,19,27H,4-5,11,18,20-21,31H2,(H,32,36)(H,33,35)
InChIKeyYXZWDUJUJYPTPM-UHFFFAOYSA-N
MW496.61 g/mol
LogP3.96
Rot. Bonds8

About N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-3-(4-phenylphenyl)prop-2-enamide

N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-3-(4-phenylphenyl)prop-2-enamide (PubChem CID 74011862) has the molecular formula C30H32N4O3 and a molecular weight of 496.61 g/mol. Its IUPAC name is N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-3-(4-phenylphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-3-(4-phenylphenyl)prop-2-enamide
PubChem CID74011862
Molecular FormulaC30H32N4O3
Molecular Weight496.61 g/mol
Exact Mass496.25
IUPAC NameN-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-3-(4-phenylphenyl)prop-2-enamide
SMILESNCc1cccc(NC(=O)CN2CCCCC(NC(=O)C=Cc3ccc(-c4ccccc4)cc3)C2=O)c1
InChIInChI=1S/C30H32N4O3/c31-20-23-7-6-10-26(19-23)32-29(36)21-34-18-5-4-11-27(30(34)37)33-28(35)17-14-22-12-15-25(16-13-22)24-8-2-1-3-9-24/h1-3,6-10,12-17,19,27H,4-5,11,18,20-21,31H2,(H,32,36)(H,33,35)
InChIKeyYXZWDUJUJYPTPM-UHFFFAOYSA-N
XLogP3.96
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-5-phenylpentanamide
CID 22945990
N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-4-(4-fluorophenyl)benzamide
CID 22945974
N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-5-(4-methylphenyl)pentanamide;ethane
CID 142114377
N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-2-(1-benzothiophen-3-yl)acetamide
CID 22945944
N-[3-(aminomethyl)phenyl]-2-pyrrolidin-1-ylacetamide
CID 16779298
N-[3-(aminomethyl)phenyl]-2-(2-methylpiperidin-1-yl)acetamide
CID 16779184
N-[3-(aminomethyl)phenyl]-2-(4-hydroxypiperidin-1-yl)acetamide
CID 16786515
(E)-N-[2-[2-[3-(aminomethyl)anilino]-2-oxoethyl]cyclohexyl]-3-(3-methylphenyl)prop-2-enamide
CID 142114290
N-[3-(aminomethyl)phenyl]-2-(4-cyclopropylpiperazin-1-yl)acetamide
CID 61440797
N-[3-(aminomethyl)phenyl]-2-[3-[[1-hydroxy-2-(5-pyrazin-2-ylthiophen-3-yl)ethyl]amino]-2-oxoazepan-1-yl]acetamide;ethane
CID 142114286
2-(3-hydroxy-2-oxoazepan-1-yl)-N-(2-phenyl-4-pyridinyl)acetamide
CID 131962297
1-[3-(aminomethyl)phenyl]-3-(1-methyl-2-oxopyrrolidin-3-yl)urea
CID 106257725

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-3-(4-phenylphenyl)prop-2-enamide?
The IUPAC name of N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-3-(4-phenylphenyl)prop-2-enamide (CID 74011862) is N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-3-(4-phenylphenyl)prop-2-enamide.
What is the SMILES notation for N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-3-(4-phenylphenyl)prop-2-enamide?
The canonical SMILES for N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-3-(4-phenylphenyl)prop-2-enamide is NCc1cccc(NC(=O)CN2CCCCC(NC(=O)C=Cc3ccc(-c4ccccc4)cc3)C2=O)c1.
What is the InChIKey of N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-3-(4-phenylphenyl)prop-2-enamide?
The InChIKey is YXZWDUJUJYPTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O3/c31-20-23-7-6-10-26(19-23)32-29(36)21-34-18-5-4-11-27(30(34)37)33-28(35)17-14-22-12-15-25(16-13-22)24-8-2-1-3-9-24/h1-3,6-10,12-17,19,27H,4-5,11,18,20-21,31H2,(H,32,36)(H,33,35).
What are the key properties of N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-3-(4-phenylphenyl)prop-2-enamide?
N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-3-(4-phenylphenyl)prop-2-enamide has a molecular weight of 496.61 g/mol, XLogP of 3.96, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-3-(4-phenylphenyl)prop-2-enamide is sourced from PubChem (CID 74011862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).