(2S)-2-[benzyl-[2-(3-chlorophenyl)acetyl]amino]-N-propylbutanamide

C22H27ClN2O2 — CID 100543072

IUPAC(2S)-2-[benzyl-[2-(3-chlorophenyl)acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C22H27ClN2O2/c1-3-13-24-22(27)20(4-2)25(16-17-9-6-5-7-10-17)21(26)15-18-11-8-12-19(23)14-18/h5-12,14,20H,3-4,13,15-16H2,1-2H3,(H,24,27)/t20-/m0/s1
InChIKeyHXGSKKFMKMNLKM-FQEVSTJZSA-N
MW386.92 g/mol
LogP4.22
Rot. Bonds9

About (2S)-2-[benzyl-[2-(3-chlorophenyl)acetyl]amino]-N-propylbutanamide

(2S)-2-[benzyl-[2-(3-chlorophenyl)acetyl]amino]-N-propylbutanamide (PubChem CID 100543072) has the molecular formula C22H27ClN2O2 and a molecular weight of 386.92 g/mol. Its IUPAC name is (2S)-2-[benzyl-[2-(3-chlorophenyl)acetyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[benzyl-[2-(3-chlorophenyl)acetyl]amino]-N-propylbutanamide
PubChem CID100543072
Molecular FormulaC22H27ClN2O2
Molecular Weight386.92 g/mol
Exact Mass386.18
IUPAC Name(2S)-2-[benzyl-[2-(3-chlorophenyl)acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C22H27ClN2O2/c1-3-13-24-22(27)20(4-2)25(16-17-9-6-5-7-10-17)21(26)15-18-11-8-12-19(23)14-18/h5-12,14,20H,3-4,13,15-16H2,1-2H3,(H,24,27)/t20-/m0/s1
InChIKeyHXGSKKFMKMNLKM-FQEVSTJZSA-N
XLogP4.22
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.92
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[[2-(3-chlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100603856
(2R)-2-[[2-(3-chlorophenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100625835
(2S)-2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-propylbutanamide
CID 100571001
(2R)-2-[benzyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-propylbutanamide
CID 100543083
2-[[2-(3-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132615049
(2R)-2-[benzyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 100536785
(2S)-2-[benzyl-[2-(3-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100585298
N-butyl-2-[[2-(3-chlorophenyl)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132708105
2-[[2-(3-chlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133200874
2-[[2-(3-chlorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132614435
2-[(3-chlorophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132621817
2-[[2-(4-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 132666533

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[2-(3-chlorophenyl)acetyl]amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[benzyl-[2-(3-chlorophenyl)acetyl]amino]-N-propylbutanamide (CID 100543072) is (2S)-2-[benzyl-[2-(3-chlorophenyl)acetyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[benzyl-[2-(3-chlorophenyl)acetyl]amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[benzyl-[2-(3-chlorophenyl)acetyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)Cc1cccc(Cl)c1.
What is the InChIKey of (2S)-2-[benzyl-[2-(3-chlorophenyl)acetyl]amino]-N-propylbutanamide?
The InChIKey is HXGSKKFMKMNLKM-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H27ClN2O2/c1-3-13-24-22(27)20(4-2)25(16-17-9-6-5-7-10-17)21(26)15-18-11-8-12-19(23)14-18/h5-12,14,20H,3-4,13,15-16H2,1-2H3,(H,24,27)/t20-/m0/s1.
What are the key properties of (2S)-2-[benzyl-[2-(3-chlorophenyl)acetyl]amino]-N-propylbutanamide?
(2S)-2-[benzyl-[2-(3-chlorophenyl)acetyl]amino]-N-propylbutanamide has a molecular weight of 386.92 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-[2-(3-chlorophenyl)acetyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100543072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).