methyl 4-[(2-benzylbenzoyl)amino]butanoate

C19H21NO3 — CID 112794767

IUPACmethyl 4-[(2-benzylbenzoyl)amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1ccccc1Cc1ccccc1
InChIInChI=1S/C19H21NO3/c1-23-18(21)12-7-13-20-19(22)17-11-6-5-10-16(17)14-15-8-3-2-4-9-15/h2-6,8-11H,7,12-14H2,1H3,(H,20,22)
InChIKeyNHHQPTWSKBWLKJ-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.96
Rot. Bonds7

About methyl 4-[(2-benzylbenzoyl)amino]butanoate

methyl 4-[(2-benzylbenzoyl)amino]butanoate (PubChem CID 112794767) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is methyl 4-[(2-benzylbenzoyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2-benzylbenzoyl)amino]butanoate
PubChem CID112794767
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Namemethyl 4-[(2-benzylbenzoyl)amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1ccccc1Cc1ccccc1
InChIInChI=1S/C19H21NO3/c1-23-18(21)12-7-13-20-19(22)17-11-6-5-10-16(17)14-15-8-3-2-4-9-15/h2-6,8-11H,7,12-14H2,1H3,(H,20,22)
InChIKeyNHHQPTWSKBWLKJ-UHFFFAOYSA-N
XLogP2.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[2-(aminomethyl)benzoyl]amino]butanoate
CID 82546914
methyl 2-[(2-benzylbenzoyl)amino]acetate
CID 78800072
2-[(4-methoxy-4-oxobutyl)carbamoyl]benzoic acid
CID 60662850
methyl 4-[(2-benzoylbenzoyl)amino]butanoate
CID 33234645
methyl 3-[2-(2-phenylethylcarbamoyl)phenyl]propanoate
CID 19838192
methyl 4-[(2-fluorobenzoyl)amino]butanoate
CID 60645325
methyl 4-(2-benzylanilino)butanoate
CID 43377876
2-benzyl-N-[2-(2-methoxyphenyl)ethyl]benzamide
CID 27756984
methyl 4-benzamidobutanoate
CID 13197711
methyl 5-[[2-(benzylamino)benzoyl]amino]pentanoate
CID 75436256
N-[2-[(2-benzylbenzoyl)amino]ethyl]furan-2-carboxamide
CID 38227641
5-[[2-(methoxymethyl)benzoyl]amino]pentanoic acid
CID 62031956

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-benzylbenzoyl)amino]butanoate?
The IUPAC name of methyl 4-[(2-benzylbenzoyl)amino]butanoate (CID 112794767) is methyl 4-[(2-benzylbenzoyl)amino]butanoate.
What is the SMILES notation for methyl 4-[(2-benzylbenzoyl)amino]butanoate?
The canonical SMILES for methyl 4-[(2-benzylbenzoyl)amino]butanoate is COC(=O)CCCNC(=O)c1ccccc1Cc1ccccc1.
What is the InChIKey of methyl 4-[(2-benzylbenzoyl)amino]butanoate?
The InChIKey is NHHQPTWSKBWLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-23-18(21)12-7-13-20-19(22)17-11-6-5-10-16(17)14-15-8-3-2-4-9-15/h2-6,8-11H,7,12-14H2,1H3,(H,20,22).
What are the key properties of methyl 4-[(2-benzylbenzoyl)amino]butanoate?
methyl 4-[(2-benzylbenzoyl)amino]butanoate has a molecular weight of 311.38 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-benzylbenzoyl)amino]butanoate is sourced from PubChem (CID 112794767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).