(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide

C23H28Cl2N2O2 — CID 100563627

IUPAC(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H28Cl2N2O2/c1-4-12-26-23(29)21(5-2)27(15-17-8-6-16(3)7-9-17)22(28)14-18-10-11-19(24)20(25)13-18/h6-11,13,21H,4-5,12,14-15H2,1-3H3,(H,26,29)/t21-/m0/s1
InChIKeyZYXWXOSBQSIRNN-NRFANRHFSA-N
MW435.40 g/mol
LogP5.18
Rot. Bonds9

About (2S)-2-[[2-(3,4-dichlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide

(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide (PubChem CID 100563627) has the molecular formula C23H28Cl2N2O2 and a molecular weight of 435.40 g/mol. Its IUPAC name is (2S)-2-[[2-(3,4-dichlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
PubChem CID100563627
Molecular FormulaC23H28Cl2N2O2
Molecular Weight435.40 g/mol
Exact Mass434.15
IUPAC Name(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H28Cl2N2O2/c1-4-12-26-23(29)21(5-2)27(15-17-8-6-16(3)7-9-17)22(28)14-18-10-11-19(24)20(25)13-18/h6-11,13,21H,4-5,12,14-15H2,1-3H3,(H,26,29)/t21-/m0/s1
InChIKeyZYXWXOSBQSIRNN-NRFANRHFSA-N
XLogP5.18
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.40
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[[2-(4-methylphenyl)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100562451
2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-propylbutanamide
CID 132674747
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-propylbutanamide
CID 100595179
(2S)-2-[(4-chlorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-propylbutanamide
CID 100576018
(2R)-2-[[2-(3,4-dimethylphenyl)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100561703
(2R)-2-[(3,4-dichlorophenyl)methyl-propanoylamino]-N-propylbutanamide
CID 100596073
2-[(3,4-dichlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-N-propylbutanamide
CID 132670463
2-[[2-(2,4-dichlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132670402
2-[(2,4-dichlorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-propylbutanamide
CID 132670432
(2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]butanamide
CID 100733331
(2S)-2-[benzyl-[2-(4-methylphenyl)acetyl]amino]-N-propylbutanamide
CID 100541940
2-[[2-(2,6-dichlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 132678497

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3,4-dichlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[[2-(3,4-dichlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide (CID 100563627) is (2S)-2-[[2-(3,4-dichlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[[2-(3,4-dichlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[[2-(3,4-dichlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2S)-2-[[2-(3,4-dichlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is ZYXWXOSBQSIRNN-NRFANRHFSA-N. The full InChI is InChI=1S/C23H28Cl2N2O2/c1-4-12-26-23(29)21(5-2)27(15-17-8-6-16(3)7-9-17)22(28)14-18-10-11-19(24)20(25)13-18/h6-11,13,21H,4-5,12,14-15H2,1-3H3,(H,26,29)/t21-/m0/s1.
What are the key properties of (2S)-2-[[2-(3,4-dichlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide?
(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 435.40 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3,4-dichlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100563627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).