3-[benzyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]-N-(1-phenylethyl)propanamide

C27H31N3O4 — CID 42699861

IUPAC3-[benzyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]-N-(1-phenylethyl)propanamide
SMILESCOc1ccc(NC(=O)N(CCC(=O)NC(C)c2ccccc2)Cc2ccccc2)c(OC)c1
InChIInChI=1S/C27H31N3O4/c1-20(22-12-8-5-9-13-22)28-26(31)16-17-30(19-21-10-6-4-7-11-21)27(32)29-24-15-14-23(33-2)18-25(24)34-3/h4-15,18,20H,16-17,19H2,1-3H3,(H,28,31)(H,29,32)
InChIKeyDJMJLIGXGZGFHQ-UHFFFAOYSA-N
MW461.56 g/mol
LogP5.01
Rot. Bonds10

About 3-[benzyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]-N-(1-phenylethyl)propanamide

3-[benzyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]-N-(1-phenylethyl)propanamide (PubChem CID 42699861) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is 3-[benzyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]-N-(1-phenylethyl)propanamide.

Molecular Properties

Compound Name3-[benzyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]-N-(1-phenylethyl)propanamide
PubChem CID42699861
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Name3-[benzyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]-N-(1-phenylethyl)propanamide
SMILESCOc1ccc(NC(=O)N(CCC(=O)NC(C)c2ccccc2)Cc2ccccc2)c(OC)c1
InChIInChI=1S/C27H31N3O4/c1-20(22-12-8-5-9-13-22)28-26(31)16-17-30(19-21-10-6-4-7-11-21)27(32)29-24-15-14-23(33-2)18-25(24)34-3/h4-15,18,20H,16-17,19H2,1-3H3,(H,28,31)(H,29,32)
InChIKeyDJMJLIGXGZGFHQ-UHFFFAOYSA-N
XLogP5.01
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[benzyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]propanoate
CID 42697513
1-benzyl-1-(2-cyanoethyl)-3-(2,4-dimethoxyphenyl)urea
CID 3325887
3-[benzyl-[(2-methoxyphenyl)carbamoyl]amino]-N-(3,3-diphenylpropyl)propanamide
CID 42699471
3-[benzyl(ethyl)amino]-N-(2,4-dimethoxyphenyl)propanamide
CID 4284031
N'-benzyl-N-(2,4-dimethoxyphenyl)-N'-ethylpropanediamide
CID 108947379
3-[benzyl(ethyl)amino]-N-(2,4-dimethoxyphenyl)propanamide;oxalic acid
CID 171154507
3-[(2,4-dimethoxyphenyl)carbamoyl-(2-methylpropyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 42737335
1-benzyl-3-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]urea
CID 47053425
1-benzyl-3-(2,4-dimethoxyphenyl)-1-(2-methylpropyl)thiourea
CID 4110555
1-benzyl-1-[(2,5-dimethoxyphenyl)methyl]-3-[(1S)-1-phenylethyl]thiourea
CID 40599331
3-[acetyl(pyridin-4-ylmethyl)amino]-N-(2,4-dimethoxyphenyl)propanamide
CID 113120669
N-benzyl-2-[(2,4-dimethoxyphenyl)carbamoyl-propan-2-ylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 4043329

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]-N-(1-phenylethyl)propanamide?
The IUPAC name of 3-[benzyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]-N-(1-phenylethyl)propanamide (CID 42699861) is 3-[benzyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]-N-(1-phenylethyl)propanamide.
What is the SMILES notation for 3-[benzyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]-N-(1-phenylethyl)propanamide?
The canonical SMILES for 3-[benzyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]-N-(1-phenylethyl)propanamide is COc1ccc(NC(=O)N(CCC(=O)NC(C)c2ccccc2)Cc2ccccc2)c(OC)c1.
What is the InChIKey of 3-[benzyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]-N-(1-phenylethyl)propanamide?
The InChIKey is DJMJLIGXGZGFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-20(22-12-8-5-9-13-22)28-26(31)16-17-30(19-21-10-6-4-7-11-21)27(32)29-24-15-14-23(33-2)18-25(24)34-3/h4-15,18,20H,16-17,19H2,1-3H3,(H,28,31)(H,29,32).
What are the key properties of 3-[benzyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]-N-(1-phenylethyl)propanamide?
3-[benzyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]-N-(1-phenylethyl)propanamide has a molecular weight of 461.56 g/mol, XLogP of 5.01, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]-N-(1-phenylethyl)propanamide is sourced from PubChem (CID 42699861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).