N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-3,3-diphenylpropanamide

C30H34N4O3 — CID 10185292

IUPACN-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-3,3-diphenylpropanamide
SMILESNCc1cccc(NC(=O)CN2CCCCC(NC(=O)CC(c3ccccc3)c3ccccc3)C2=O)c1
InChIInChI=1S/C30H34N4O3/c31-20-22-10-9-15-25(18-22)32-29(36)21-34-17-8-7-16-27(30(34)37)33-28(35)19-26(23-11-3-1-4-12-23)24-13-5-2-6-14-24/h1-6,9-15,18,26-27H,7-8,16-17,19-21,31H2,(H,32,36)(H,33,35)
InChIKeyXLHDYTQMNPVLMS-UHFFFAOYSA-N
MW498.63 g/mol
LogP3.80
Rot. Bonds9

About N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-3,3-diphenylpropanamide

N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-3,3-diphenylpropanamide (PubChem CID 10185292) has the molecular formula C30H34N4O3 and a molecular weight of 498.63 g/mol. Its IUPAC name is N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-3,3-diphenylpropanamide.

Molecular Properties

Compound NameN-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-3,3-diphenylpropanamide
PubChem CID10185292
Molecular FormulaC30H34N4O3
Molecular Weight498.63 g/mol
Exact Mass498.26
IUPAC NameN-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-3,3-diphenylpropanamide
SMILESNCc1cccc(NC(=O)CN2CCCCC(NC(=O)CC(c3ccccc3)c3ccccc3)C2=O)c1
InChIInChI=1S/C30H34N4O3/c31-20-22-10-9-15-25(18-22)32-29(36)21-34-17-8-7-16-27(30(34)37)33-28(35)19-26(23-11-3-1-4-12-23)24-13-5-2-6-14-24/h1-6,9-15,18,26-27H,7-8,16-17,19-21,31H2,(H,32,36)(H,33,35)
InChIKeyXLHDYTQMNPVLMS-UHFFFAOYSA-N
XLogP3.80
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-3,3-diphenylpropanamide?
The IUPAC name of N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-3,3-diphenylpropanamide (CID 10185292) is N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-3,3-diphenylpropanamide.
What is the SMILES notation for N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-3,3-diphenylpropanamide?
The canonical SMILES for N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-3,3-diphenylpropanamide is NCc1cccc(NC(=O)CN2CCCCC(NC(=O)CC(c3ccccc3)c3ccccc3)C2=O)c1.
What is the InChIKey of N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-3,3-diphenylpropanamide?
The InChIKey is XLHDYTQMNPVLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O3/c31-20-22-10-9-15-25(18-22)32-29(36)21-34-17-8-7-16-27(30(34)37)33-28(35)19-26(23-11-3-1-4-12-23)24-13-5-2-6-14-24/h1-6,9-15,18,26-27H,7-8,16-17,19-21,31H2,(H,32,36)(H,33,35).
What are the key properties of N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-3,3-diphenylpropanamide?
N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-3,3-diphenylpropanamide has a molecular weight of 498.63 g/mol, XLogP of 3.80, 9 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]-3,3-diphenylpropanamide is sourced from PubChem (CID 10185292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).