(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]propanamide

C23H29ClN2O2 — CID 100557922

IUPAC(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]propanamide
SMILESCCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1cccc(C)c1
InChIInChI=1S/C23H29ClN2O2/c1-4-5-12-25-23(28)18(3)26(16-20-10-7-11-21(24)14-20)22(27)15-19-9-6-8-17(2)13-19/h6-11,13-14,18H,4-5,12,15-16H2,1-3H3,(H,25,28)/t18-/m1/s1
InChIKeyZJZKREKLFBAQIY-GOSISDBHSA-N
MW400.95 g/mol
LogP4.52
Rot. Bonds9

About (2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]propanamide

(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]propanamide (PubChem CID 100557922) has the molecular formula C23H29ClN2O2 and a molecular weight of 400.95 g/mol. Its IUPAC name is (2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]propanamide
PubChem CID100557922
Molecular FormulaC23H29ClN2O2
Molecular Weight400.95 g/mol
Exact Mass400.19
IUPAC Name(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]propanamide
SMILESCCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1cccc(C)c1
InChIInChI=1S/C23H29ClN2O2/c1-4-5-12-25-23(28)18(3)26(16-20-10-7-11-21(24)14-20)22(27)15-19-9-6-8-17(2)13-19/h6-11,13-14,18H,4-5,12,15-16H2,1-3H3,(H,25,28)/t18-/m1/s1
InChIKeyZJZKREKLFBAQIY-GOSISDBHSA-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(3-chlorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]-N-ethylpropanamide
CID 132655993
N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]propanamide
CID 132712859
N-butyl-2-[[2-(3-chlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide
CID 132718466
N-butan-2-yl-2-[[2-(3-chlorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132705654
N-butyl-2-[(3-methoxyphenyl)methyl-[2-(3-methylphenyl)acetyl]amino]propanamide
CID 132704874
N-butyl-2-[[2-(2,5-dimethylphenyl)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132704474
2-[[2-(3,4-dichlorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132666522
2-[[2-(2,4-dichlorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132666494
2-[(4-chlorophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132705644
2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132669782
2-[(3-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-(2-methylpropyl)propanamide
CID 133204820
N-butyl-2-[(4-chlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]propanamide
CID 132708127

Frequently Asked Questions

What is the IUPAC name of (2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]propanamide?
The IUPAC name of (2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]propanamide (CID 100557922) is (2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]propanamide.
What is the SMILES notation for (2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]propanamide?
The canonical SMILES for (2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]propanamide is CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1cccc(C)c1.
What is the InChIKey of (2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]propanamide?
The InChIKey is ZJZKREKLFBAQIY-GOSISDBHSA-N. The full InChI is InChI=1S/C23H29ClN2O2/c1-4-5-12-25-23(28)18(3)26(16-20-10-7-11-21(24)14-20)22(27)15-19-9-6-8-17(2)13-19/h6-11,13-14,18H,4-5,12,15-16H2,1-3H3,(H,25,28)/t18-/m1/s1.
What are the key properties of (2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]propanamide?
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]propanamide 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 (2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]propanamide is sourced from PubChem (CID 100557922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).