2-acetamido-N-[(4-chlorophenyl)methyl]-N'-(4-propan-2-ylphenyl)propanediamide

C21H24ClN3O3 — CID 3380702

IUPAC2-acetamido-N-[(4-chlorophenyl)methyl]-N'-(4-propan-2-ylphenyl)propanediamide
SMILESCC(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(=O)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C21H24ClN3O3/c1-13(2)16-6-10-18(11-7-16)25-21(28)19(24-14(3)26)20(27)23-12-15-4-8-17(22)9-5-15/h4-11,13,19H,12H2,1-3H3,(H,23,27)(H,24,26)(H,25,28)
InChIKeyIFJZZANTQQUPNH-UHFFFAOYSA-N
MW401.89 g/mol
LogP3.22
Rot. Bonds7

About 2-acetamido-N-[(4-chlorophenyl)methyl]-N'-(4-propan-2-ylphenyl)propanediamide

2-acetamido-N-[(4-chlorophenyl)methyl]-N'-(4-propan-2-ylphenyl)propanediamide (PubChem CID 3380702) has the molecular formula C21H24ClN3O3 and a molecular weight of 401.89 g/mol. Its IUPAC name is 2-acetamido-N-[(4-chlorophenyl)methyl]-N'-(4-propan-2-ylphenyl)propanediamide.

Molecular Properties

Compound Name2-acetamido-N-[(4-chlorophenyl)methyl]-N'-(4-propan-2-ylphenyl)propanediamide
PubChem CID3380702
Molecular FormulaC21H24ClN3O3
Molecular Weight401.89 g/mol
Exact Mass401.15
IUPAC Name2-acetamido-N-[(4-chlorophenyl)methyl]-N'-(4-propan-2-ylphenyl)propanediamide
SMILESCC(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(=O)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C21H24ClN3O3/c1-13(2)16-6-10-18(11-7-16)25-21(28)19(24-14(3)26)20(27)23-12-15-4-8-17(22)9-5-15/h4-11,13,19H,12H2,1-3H3,(H,23,27)(H,24,26)(H,25,28)
InChIKeyIFJZZANTQQUPNH-UHFFFAOYSA-N
XLogP3.22
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-3-[(4-propan-2-ylphenyl)methyl]urea
CID 172617530
N-[4-[[[2-(4-chlorophenyl)acetyl]amino]methyl]phenyl]-2-methylpropanamide
CID 18151252
N-[4-[(2-acetamidopropanoylamino)methyl]phenyl]-2-methylpropanamide
CID 42936966
2-methyl-N-[(4-propan-2-ylphenyl)methyl]propanamide
CID 59487519
(2R)-2-acetamido-3-methoxy-N-[(4-propan-2-ylphenyl)methyl]propanamide
CID 45486407
1-[4-(1-aminoethyl)phenyl]-3-[(4-chlorophenyl)methyl]urea
CID 61340890
2-methoxy-N-[(4-propan-2-ylphenyl)methyl]propanamide
CID 112685779
1-[(4-chlorophenyl)methyl]-3-[4-[(1S)-1-methylsulfanylethyl]phenyl]urea
CID 166706416
(2S)-N-[(4-acetamidophenyl)methyl]-2-aminopropanamide
CID 78969011
N-[(4-propan-2-ylphenyl)methyl]carbamoyl chloride
CID 115194584
N-[(4-chlorophenyl)methyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 162646835
1-[(4-bromophenyl)methyl]-3-(4-propan-2-ylphenyl)urea
CID 108899366

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[(4-chlorophenyl)methyl]-N'-(4-propan-2-ylphenyl)propanediamide?
The IUPAC name of 2-acetamido-N-[(4-chlorophenyl)methyl]-N'-(4-propan-2-ylphenyl)propanediamide (CID 3380702) is 2-acetamido-N-[(4-chlorophenyl)methyl]-N'-(4-propan-2-ylphenyl)propanediamide.
What is the SMILES notation for 2-acetamido-N-[(4-chlorophenyl)methyl]-N'-(4-propan-2-ylphenyl)propanediamide?
The canonical SMILES for 2-acetamido-N-[(4-chlorophenyl)methyl]-N'-(4-propan-2-ylphenyl)propanediamide is CC(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(=O)Nc1ccc(C(C)C)cc1.
What is the InChIKey of 2-acetamido-N-[(4-chlorophenyl)methyl]-N'-(4-propan-2-ylphenyl)propanediamide?
The InChIKey is IFJZZANTQQUPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3/c1-13(2)16-6-10-18(11-7-16)25-21(28)19(24-14(3)26)20(27)23-12-15-4-8-17(22)9-5-15/h4-11,13,19H,12H2,1-3H3,(H,23,27)(H,24,26)(H,25,28).
What are the key properties of 2-acetamido-N-[(4-chlorophenyl)methyl]-N'-(4-propan-2-ylphenyl)propanediamide?
2-acetamido-N-[(4-chlorophenyl)methyl]-N'-(4-propan-2-ylphenyl)propanediamide has a molecular weight of 401.89 g/mol, XLogP of 3.22, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[(4-chlorophenyl)methyl]-N'-(4-propan-2-ylphenyl)propanediamide is sourced from PubChem (CID 3380702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).