3-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]-N-benzylbenzamide

C29H32N4O3 — CID 54844455

IUPAC3-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]-N-benzylbenzamide
SMILESO=C(CNc1cccc(C(=O)NCc2ccccc2)c1)Nc1cccc(C(=O)N2CCCCCC2)c1
InChIInChI=1S/C29H32N4O3/c34-27(32-26-15-9-13-24(19-26)29(36)33-16-6-1-2-7-17-33)21-30-25-14-8-12-23(18-25)28(35)31-20-22-10-4-3-5-11-22/h3-5,8-15,18-19,30H,1-2,6-7,16-17,20-21H2,(H,31,35)(H,32,34)
InChIKeyQKQTWHFPXMKHIN-UHFFFAOYSA-N
MW484.60 g/mol
LogP4.68
Rot. Bonds8

About 3-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]-N-benzylbenzamide

3-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]-N-benzylbenzamide (PubChem CID 54844455) has the molecular formula C29H32N4O3 and a molecular weight of 484.60 g/mol. Its IUPAC name is 3-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]-N-benzylbenzamide.

Molecular Properties

Compound Name3-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]-N-benzylbenzamide
PubChem CID54844455
Molecular FormulaC29H32N4O3
Molecular Weight484.60 g/mol
Exact Mass484.25
IUPAC Name3-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]-N-benzylbenzamide
SMILESO=C(CNc1cccc(C(=O)NCc2ccccc2)c1)Nc1cccc(C(=O)N2CCCCCC2)c1
InChIInChI=1S/C29H32N4O3/c34-27(32-26-15-9-13-24(19-26)29(36)33-16-6-1-2-7-17-33)21-30-25-14-8-12-23(18-25)28(35)31-20-22-10-4-3-5-11-22/h3-5,8-15,18-19,30H,1-2,6-7,16-17,20-21H2,(H,31,35)(H,32,34)
InChIKeyQKQTWHFPXMKHIN-UHFFFAOYSA-N
XLogP4.68
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-4-[[2-[3-(piperidine-1-carbonyl)anilino]acetyl]amino]benzamide
CID 54843316
N-ethyl-3-[[2-oxo-2-[3-(piperidine-1-carbonyl)anilino]ethyl]amino]benzamide
CID 54838048
N-[3-[[2-[3-(pyrrolidine-1-carbonyl)anilino]acetyl]amino]phenyl]benzamide
CID 54841067
N-benzyl-3-[[2-[4-(morpholine-4-carbonyl)anilino]acetyl]amino]benzamide
CID 54832065
N-methyl-3-[[2-oxo-2-[3-(piperidine-1-carbonyl)anilino]ethyl]amino]benzamide
CID 54839676
N-(furan-2-ylmethyl)-3-[[2-[3-(pyrrolidine-1-carbonyl)anilino]acetyl]amino]benzamide
CID 54841123
N-(furan-2-ylmethyl)-3-[[2-oxo-2-[3-(pyrrolidine-1-carbonyl)anilino]ethyl]amino]benzamide
CID 54834609
3-[[2-[3-(piperidine-1-carbonyl)anilino]acetyl]amino]-N-propan-2-ylbenzamide
CID 54843467
3-[[2-oxo-2-[3-(piperidine-1-carbonyl)anilino]ethyl]amino]-N-propan-2-ylbenzamide
CID 54833646
N-benzyl-N-methyl-3-[[2-[3-(pyrrolidine-1-carbonyl)anilino]acetyl]amino]benzamide
CID 54841183
N-(2-methoxyethyl)-3-[[2-[3-(pyrrolidine-1-carbonyl)anilino]acetyl]amino]benzamide
CID 54841294
N-(3-acetamidophenyl)-2-[3-(azepane-1-carbonyl)anilino]acetamide
CID 54841554

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]-N-benzylbenzamide?
The IUPAC name of 3-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]-N-benzylbenzamide (CID 54844455) is 3-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]-N-benzylbenzamide.
What is the SMILES notation for 3-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]-N-benzylbenzamide?
The canonical SMILES for 3-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]-N-benzylbenzamide is O=C(CNc1cccc(C(=O)NCc2ccccc2)c1)Nc1cccc(C(=O)N2CCCCCC2)c1.
What is the InChIKey of 3-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]-N-benzylbenzamide?
The InChIKey is QKQTWHFPXMKHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3/c34-27(32-26-15-9-13-24(19-26)29(36)33-16-6-1-2-7-17-33)21-30-25-14-8-12-23(18-25)28(35)31-20-22-10-4-3-5-11-22/h3-5,8-15,18-19,30H,1-2,6-7,16-17,20-21H2,(H,31,35)(H,32,34).
What are the key properties of 3-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]-N-benzylbenzamide?
3-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]-N-benzylbenzamide has a molecular weight of 484.60 g/mol, XLogP of 4.68, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]-N-benzylbenzamide is sourced from PubChem (CID 54844455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).