N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-4-(4-fluorophenyl)benzamide

C28H29FN4O3 — CID 22945974

IUPACN-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-4-(4-fluorophenyl)benzamide
SMILESNCc1cccc(NC(=O)CN2CCCCC(NC(=O)c3ccc(-c4ccc(F)cc4)cc3)C2=O)c1
InChIInChI=1S/C28H29FN4O3/c29-23-13-11-21(12-14-23)20-7-9-22(10-8-20)27(35)32-25-6-1-2-15-33(28(25)36)18-26(34)31-24-5-3-4-19(16-24)17-30/h3-5,7-14,16,25H,1-2,6,15,17-18,30H2,(H,31,34)(H,32,35)
InChIKeyQEEYGYMNEVYNIM-UHFFFAOYSA-N
MW488.56 g/mol
LogP3.70
Rot. Bonds7

About N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-4-(4-fluorophenyl)benzamide

N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-4-(4-fluorophenyl)benzamide (PubChem CID 22945974) has the molecular formula C28H29FN4O3 and a molecular weight of 488.56 g/mol. Its IUPAC name is N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-4-(4-fluorophenyl)benzamide.

Molecular Properties

Compound NameN-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-4-(4-fluorophenyl)benzamide
PubChem CID22945974
Molecular FormulaC28H29FN4O3
Molecular Weight488.56 g/mol
Exact Mass488.22
IUPAC NameN-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-4-(4-fluorophenyl)benzamide
SMILESNCc1cccc(NC(=O)CN2CCCCC(NC(=O)c3ccc(-c4ccc(F)cc4)cc3)C2=O)c1
InChIInChI=1S/C28H29FN4O3/c29-23-13-11-21(12-14-23)20-7-9-22(10-8-20)27(35)32-25-6-1-2-15-33(28(25)36)18-26(34)31-24-5-3-4-19(16-24)17-30/h3-5,7-14,16,25H,1-2,6,15,17-18,30H2,(H,31,34)(H,32,35)
InChIKeyQEEYGYMNEVYNIM-UHFFFAOYSA-N
XLogP3.70
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-3-(4-phenylphenyl)prop-2-enamide
CID 74011862
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]-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
N-[3-(aminomethyl)phenyl]-2-(4-cyclopropylpiperazin-1-yl)acetamide
CID 61440797
1-(3-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]-2-oxoazepan-3-yl]urea
CID 56835679
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
4-fluoro-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide
CID 44577991
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]-4-(4-fluorophenyl)benzamide?
The IUPAC name of N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-4-(4-fluorophenyl)benzamide (CID 22945974) is N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-4-(4-fluorophenyl)benzamide.
What is the SMILES notation for N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-4-(4-fluorophenyl)benzamide?
The canonical SMILES for N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-4-(4-fluorophenyl)benzamide is NCc1cccc(NC(=O)CN2CCCCC(NC(=O)c3ccc(-c4ccc(F)cc4)cc3)C2=O)c1.
What is the InChIKey of N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-4-(4-fluorophenyl)benzamide?
The InChIKey is QEEYGYMNEVYNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O3/c29-23-13-11-21(12-14-23)20-7-9-22(10-8-20)27(35)32-25-6-1-2-15-33(28(25)36)18-26(34)31-24-5-3-4-19(16-24)17-30/h3-5,7-14,16,25H,1-2,6,15,17-18,30H2,(H,31,34)(H,32,35).
What are the key properties of N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-4-(4-fluorophenyl)benzamide?
N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-4-(4-fluorophenyl)benzamide has a molecular weight of 488.56 g/mol, XLogP of 3.70, 7 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]-4-(4-fluorophenyl)benzamide is sourced from PubChem (CID 22945974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).