(2S)-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-propylbutanamide

C24H31ClN2O3 — CID 100575652

IUPAC(2S)-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)ccc1C
InChIInChI=1S/C24H31ClN2O3/c1-5-13-26-24(29)21(6-2)27(15-19-9-11-20(25)12-10-19)23(28)16-30-22-14-17(3)7-8-18(22)4/h7-12,14,21H,5-6,13,15-16H2,1-4H3,(H,26,29)/t21-/m0/s1
InChIKeySSVYVQGVALEHDW-NRFANRHFSA-N
MW430.98 g/mol
LogP4.67
Rot. Bonds10

About (2S)-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-propylbutanamide

(2S)-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-propylbutanamide (PubChem CID 100575652) has the molecular formula C24H31ClN2O3 and a molecular weight of 430.98 g/mol. Its IUPAC name is (2S)-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-propylbutanamide
PubChem CID100575652
Molecular FormulaC24H31ClN2O3
Molecular Weight430.98 g/mol
Exact Mass430.20
IUPAC Name(2S)-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)ccc1C
InChIInChI=1S/C24H31ClN2O3/c1-5-13-26-24(29)21(6-2)27(15-19-9-11-20(25)12-10-19)23(28)16-30-22-14-17(3)7-8-18(22)4/h7-12,14,21H,5-6,13,15-16H2,1-4H3,(H,26,29)/t21-/m0/s1
InChIKeySSVYVQGVALEHDW-NRFANRHFSA-N
XLogP4.67
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.98
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100555167
(2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100561949
N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]propanamide
CID 132711780
2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-propylbutanamide
CID 132669206
(2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100639386
2-[[2-(2,4-dichlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132720995
2-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-propylbutanamide
CID 132664753
N-butyl-2-[(4-chlorophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]butanamide
CID 132711781
2-[benzyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132613864
2-[[2-(2-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132665249
(2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100561797
(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]butanamide
CID 100708034

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-propylbutanamide (CID 100575652) is (2S)-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)ccc1C.
What is the InChIKey of (2S)-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-propylbutanamide?
The InChIKey is SSVYVQGVALEHDW-NRFANRHFSA-N. The full InChI is InChI=1S/C24H31ClN2O3/c1-5-13-26-24(29)21(6-2)27(15-19-9-11-20(25)12-10-19)23(28)16-30-22-14-17(3)7-8-18(22)4/h7-12,14,21H,5-6,13,15-16H2,1-4H3,(H,26,29)/t21-/m0/s1.
What are the key properties of (2S)-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-propylbutanamide?
(2S)-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-propylbutanamide has a molecular weight of 430.98 g/mol, XLogP of 4.67, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100575652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).