(2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide

C24H31ClN2O4 — CID 100622513

IUPAC(2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Cl)c(C)c1
InChIInChI=1S/C24H31ClN2O4/c1-5-13-26-24(29)22(6-2)27(15-18-7-9-19(30-4)10-8-18)23(28)16-31-20-11-12-21(25)17(3)14-20/h7-12,14,22H,5-6,13,15-16H2,1-4H3,(H,26,29)/t22-/m0/s1
InChIKeyWFGPSWVKKPWJCF-QFIPXVFZSA-N
MW446.98 g/mol
LogP4.37
Rot. Bonds11

About (2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide

(2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide (PubChem CID 100622513) has the molecular formula C24H31ClN2O4 and a molecular weight of 446.98 g/mol. Its IUPAC name is (2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
PubChem CID100622513
Molecular FormulaC24H31ClN2O4
Molecular Weight446.98 g/mol
Exact Mass446.20
IUPAC Name(2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Cl)c(C)c1
InChIInChI=1S/C24H31ClN2O4/c1-5-13-26-24(29)22(6-2)27(15-18-7-9-19(30-4)10-8-18)23(28)16-31-20-11-12-21(25)17(3)14-20/h7-12,14,22H,5-6,13,15-16H2,1-4H3,(H,26,29)/t22-/m0/s1
InChIKeyWFGPSWVKKPWJCF-QFIPXVFZSA-N
XLogP4.37
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.98
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100561987
(2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100621977
N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide
CID 132721129
(2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100621998
2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-propylbutanamide
CID 132669206
(2S)-2-[[2-(4-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100612422
(2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100568962
2-[[2-(4-methoxyphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132664124
(2R)-2-[(4-methoxyphenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-propylbutanamide
CID 100625087
(2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100561949
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 132679397
(2R)-2-[[2-(4-bromophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100621920

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide (CID 100622513) is (2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Cl)c(C)c1.
What is the InChIKey of (2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is WFGPSWVKKPWJCF-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H31ClN2O4/c1-5-13-26-24(29)22(6-2)27(15-18-7-9-19(30-4)10-8-18)23(28)16-31-20-11-12-21(25)17(3)14-20/h7-12,14,22H,5-6,13,15-16H2,1-4H3,(H,26,29)/t22-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide?
(2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 446.98 g/mol, XLogP of 4.37, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100622513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).