(2S)-2-[(4-chlorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-propylbutanamide

C23H29ClN2O2 — CID 100576018

IUPAC(2S)-2-[(4-chlorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(C)cc1
InChIInChI=1S/C23H29ClN2O2/c1-4-14-25-23(28)21(5-2)26(16-19-10-12-20(24)13-11-19)22(27)15-18-8-6-17(3)7-9-18/h6-13,21H,4-5,14-16H2,1-3H3,(H,25,28)/t21-/m0/s1
InChIKeyHANCGQCTAXGFBV-NRFANRHFSA-N
MW400.95 g/mol
LogP4.52
Rot. Bonds9

About (2S)-2-[(4-chlorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-propylbutanamide

(2S)-2-[(4-chlorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-propylbutanamide (PubChem CID 100576018) has the molecular formula C23H29ClN2O2 and a molecular weight of 400.95 g/mol. Its IUPAC name is (2S)-2-[(4-chlorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[(4-chlorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-propylbutanamide
PubChem CID100576018
Molecular FormulaC23H29ClN2O2
Molecular Weight400.95 g/mol
Exact Mass400.19
IUPAC Name(2S)-2-[(4-chlorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(C)cc1
InChIInChI=1S/C23H29ClN2O2/c1-4-14-25-23(28)21(5-2)26(16-19-10-12-20(24)13-11-19)22(27)15-18-8-6-17(3)7-9-18/h6-13,21H,4-5,14-16H2,1-3H3,(H,25,28)/t21-/m0/s1
InChIKeyHANCGQCTAXGFBV-NRFANRHFSA-N
XLogP4.52
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.95
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[2-(4-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 132666533
(2S)-2-[[2-(4-methylphenyl)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100562451
(2S)-2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-propylbutanamide
CID 100571001
(2S)-2-[benzyl-[2-(4-methylphenyl)acetyl]amino]-N-propylbutanamide
CID 100541940
2-[(2,4-dichlorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-propylbutanamide
CID 132670432
2-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-propylbutanamide
CID 132664753
(2S)-2-[(4-chlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-N-propylbutanamide
CID 100574907
2-[[2-(4-fluorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132657951
2-[[2-(2,4-dichlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132670402
2-[[2-(4-chlorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132661425
(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100563627
2-[[2-(4-chlorophenyl)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132661423

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chlorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[(4-chlorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-propylbutanamide (CID 100576018) is (2S)-2-[(4-chlorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[(4-chlorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[(4-chlorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(C)cc1.
What is the InChIKey of (2S)-2-[(4-chlorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-propylbutanamide?
The InChIKey is HANCGQCTAXGFBV-NRFANRHFSA-N. The full InChI is InChI=1S/C23H29ClN2O2/c1-4-14-25-23(28)21(5-2)26(16-19-10-12-20(24)13-11-19)22(27)15-18-8-6-17(3)7-9-18/h6-13,21H,4-5,14-16H2,1-3H3,(H,25,28)/t21-/m0/s1.
What are the key properties of (2S)-2-[(4-chlorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-propylbutanamide?
(2S)-2-[(4-chlorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-propylbutanamide has a molecular weight of 400.95 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-chlorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100576018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).