N-[4-[[(3-acetamido-3-phenylpropanoyl)amino]methyl]phenyl]butanamide

C22H27N3O3 — CID 55781577

IUPACN-[4-[[(3-acetamido-3-phenylpropanoyl)amino]methyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(CNC(=O)CC(NC(C)=O)c2ccccc2)cc1
InChIInChI=1S/C22H27N3O3/c1-3-7-21(27)25-19-12-10-17(11-13-19)15-23-22(28)14-20(24-16(2)26)18-8-5-4-6-9-18/h4-6,8-13,20H,3,7,14-15H2,1-2H3,(H,23,28)(H,24,26)(H,25,27)
InChIKeySUHMTTQBARYOIY-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.31
Rot. Bonds9

About N-[4-[[(3-acetamido-3-phenylpropanoyl)amino]methyl]phenyl]butanamide

N-[4-[[(3-acetamido-3-phenylpropanoyl)amino]methyl]phenyl]butanamide (PubChem CID 55781577) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is N-[4-[[(3-acetamido-3-phenylpropanoyl)amino]methyl]phenyl]butanamide.

Molecular Properties

Compound NameN-[4-[[(3-acetamido-3-phenylpropanoyl)amino]methyl]phenyl]butanamide
PubChem CID55781577
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC NameN-[4-[[(3-acetamido-3-phenylpropanoyl)amino]methyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(CNC(=O)CC(NC(C)=O)c2ccccc2)cc1
InChIInChI=1S/C22H27N3O3/c1-3-7-21(27)25-19-12-10-17(11-13-19)15-23-22(28)14-20(24-16(2)26)18-8-5-4-6-9-18/h4-6,8-13,20H,3,7,14-15H2,1-2H3,(H,23,28)(H,24,26)(H,25,27)
InChIKeySUHMTTQBARYOIY-UHFFFAOYSA-N
XLogP3.31
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[(3-acetamido-3-phenylpropanoyl)amino]phenyl]butanamide
CID 87026147
(3S)-3-acetamido-N-[(4-chlorophenyl)methyl]-3-phenylpropanamide
CID 40939423
(3S)-3-acetamido-N-[[4-(dimethylamino)phenyl]methyl]-3-phenylpropanamide
CID 9303942
(3R)-3-acetamido-N-(4-methylphenyl)-3-phenylpropanamide
CID 2664823
(3R)-3-acetamido-N-[4-(cyanomethyl)phenyl]-3-phenylpropanamide
CID 9259796
3-acetamido-3-phenyl-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide
CID 55466203
N-[4-[(3-aminopropanoylamino)methyl]phenyl]butanamide
CID 119289487
N-[4-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]butanamide
CID 110953088
(3R)-3-acetamido-N-(3,4-dimethylphenyl)-3-phenylpropanamide
CID 8743897
3-acetamido-N-(3,4-dichlorophenyl)-3-phenylpropanamide
CID 24638755
3-(carbamoylamino)-N-(4-ethylphenyl)-3-phenylpropanamide
CID 24605702
(3S)-3-acetamido-N-[(2-chlorophenyl)methyl]-3-phenylpropanamide
CID 9165289

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3-acetamido-3-phenylpropanoyl)amino]methyl]phenyl]butanamide?
The IUPAC name of N-[4-[[(3-acetamido-3-phenylpropanoyl)amino]methyl]phenyl]butanamide (CID 55781577) is N-[4-[[(3-acetamido-3-phenylpropanoyl)amino]methyl]phenyl]butanamide.
What is the SMILES notation for N-[4-[[(3-acetamido-3-phenylpropanoyl)amino]methyl]phenyl]butanamide?
The canonical SMILES for N-[4-[[(3-acetamido-3-phenylpropanoyl)amino]methyl]phenyl]butanamide is CCCC(=O)Nc1ccc(CNC(=O)CC(NC(C)=O)c2ccccc2)cc1.
What is the InChIKey of N-[4-[[(3-acetamido-3-phenylpropanoyl)amino]methyl]phenyl]butanamide?
The InChIKey is SUHMTTQBARYOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-3-7-21(27)25-19-12-10-17(11-13-19)15-23-22(28)14-20(24-16(2)26)18-8-5-4-6-9-18/h4-6,8-13,20H,3,7,14-15H2,1-2H3,(H,23,28)(H,24,26)(H,25,27).
What are the key properties of N-[4-[[(3-acetamido-3-phenylpropanoyl)amino]methyl]phenyl]butanamide?
N-[4-[[(3-acetamido-3-phenylpropanoyl)amino]methyl]phenyl]butanamide has a molecular weight of 381.48 g/mol, XLogP of 3.31, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(3-acetamido-3-phenylpropanoyl)amino]methyl]phenyl]butanamide is sourced from PubChem (CID 55781577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).