N-[1-[2-[5-(aminomethyl)-2-methylanilino]-2-oxoethyl]-2-oxoazepan-3-yl]-4-phenylbenzamide

C29H32N4O3 — CID 10116936

IUPACN-[1-[2-[5-(aminomethyl)-2-methylanilino]-2-oxoethyl]-2-oxoazepan-3-yl]-4-phenylbenzamide
SMILESCc1ccc(CN)cc1NC(=O)CN1CCCCC(NC(=O)c2ccc(-c3ccccc3)cc2)C1=O
InChIInChI=1S/C29H32N4O3/c1-20-10-11-21(18-30)17-26(20)31-27(34)19-33-16-6-5-9-25(29(33)36)32-28(35)24-14-12-23(13-15-24)22-7-3-2-4-8-22/h2-4,7-8,10-15,17,25H,5-6,9,16,18-19,30H2,1H3,(H,31,34)(H,32,35)
InChIKeyBVTOALZLIBJPNB-UHFFFAOYSA-N
MW484.60 g/mol
LogP3.87
Rot. Bonds7

About N-[1-[2-[5-(aminomethyl)-2-methylanilino]-2-oxoethyl]-2-oxoazepan-3-yl]-4-phenylbenzamide

N-[1-[2-[5-(aminomethyl)-2-methylanilino]-2-oxoethyl]-2-oxoazepan-3-yl]-4-phenylbenzamide (PubChem CID 10116936) has the molecular formula C29H32N4O3 and a molecular weight of 484.60 g/mol. Its IUPAC name is N-[1-[2-[5-(aminomethyl)-2-methylanilino]-2-oxoethyl]-2-oxoazepan-3-yl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[1-[2-[5-(aminomethyl)-2-methylanilino]-2-oxoethyl]-2-oxoazepan-3-yl]-4-phenylbenzamide
PubChem CID10116936
Molecular FormulaC29H32N4O3
Molecular Weight484.60 g/mol
Exact Mass484.25
IUPAC NameN-[1-[2-[5-(aminomethyl)-2-methylanilino]-2-oxoethyl]-2-oxoazepan-3-yl]-4-phenylbenzamide
SMILESCc1ccc(CN)cc1NC(=O)CN1CCCCC(NC(=O)c2ccc(-c3ccccc3)cc2)C1=O
InChIInChI=1S/C29H32N4O3/c1-20-10-11-21(18-30)17-26(20)31-27(34)19-33-16-6-5-9-25(29(33)36)32-28(35)24-14-12-23(13-15-24)22-7-3-2-4-8-22/h2-4,7-8,10-15,17,25H,5-6,9,16,18-19,30H2,1H3,(H,31,34)(H,32,35)
InChIKeyBVTOALZLIBJPNB-UHFFFAOYSA-N
XLogP3.87
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[5-(aminomethyl)-2-methylanilino]-2-oxoethyl]-2-oxoazepan-3-yl]-4-phenylbenzamide?
The IUPAC name of N-[1-[2-[5-(aminomethyl)-2-methylanilino]-2-oxoethyl]-2-oxoazepan-3-yl]-4-phenylbenzamide (CID 10116936) is N-[1-[2-[5-(aminomethyl)-2-methylanilino]-2-oxoethyl]-2-oxoazepan-3-yl]-4-phenylbenzamide.
What is the SMILES notation for N-[1-[2-[5-(aminomethyl)-2-methylanilino]-2-oxoethyl]-2-oxoazepan-3-yl]-4-phenylbenzamide?
The canonical SMILES for N-[1-[2-[5-(aminomethyl)-2-methylanilino]-2-oxoethyl]-2-oxoazepan-3-yl]-4-phenylbenzamide is Cc1ccc(CN)cc1NC(=O)CN1CCCCC(NC(=O)c2ccc(-c3ccccc3)cc2)C1=O.
What is the InChIKey of N-[1-[2-[5-(aminomethyl)-2-methylanilino]-2-oxoethyl]-2-oxoazepan-3-yl]-4-phenylbenzamide?
The InChIKey is BVTOALZLIBJPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3/c1-20-10-11-21(18-30)17-26(20)31-27(34)19-33-16-6-5-9-25(29(33)36)32-28(35)24-14-12-23(13-15-24)22-7-3-2-4-8-22/h2-4,7-8,10-15,17,25H,5-6,9,16,18-19,30H2,1H3,(H,31,34)(H,32,35).
What are the key properties of N-[1-[2-[5-(aminomethyl)-2-methylanilino]-2-oxoethyl]-2-oxoazepan-3-yl]-4-phenylbenzamide?
N-[1-[2-[5-(aminomethyl)-2-methylanilino]-2-oxoethyl]-2-oxoazepan-3-yl]-4-phenylbenzamide has a molecular weight of 484.60 g/mol, XLogP of 3.87, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[5-(aminomethyl)-2-methylanilino]-2-oxoethyl]-2-oxoazepan-3-yl]-4-phenylbenzamide is sourced from PubChem (CID 10116936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).