(2S)-2-(3-chlorophenoxy)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide

C21H26ClNO3 — CID 94019584

IUPAC(2S)-2-(3-chlorophenoxy)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide
SMILESCOc1ccc([C@H](CC(C)C)NC(=O)[C@H](C)Oc2cccc(Cl)c2)cc1
InChIInChI=1S/C21H26ClNO3/c1-14(2)12-20(16-8-10-18(25-4)11-9-16)23-21(24)15(3)26-19-7-5-6-17(22)13-19/h5-11,13-15,20H,12H2,1-4H3,(H,23,24)/t15-,20-/m0/s1
InChIKeyCVSIXJYUKSCZNG-YWZLYKJASA-N
MW375.90 g/mol
LogP5.02
Rot. Bonds8

About (2S)-2-(3-chlorophenoxy)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide

(2S)-2-(3-chlorophenoxy)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide (PubChem CID 94019584) has the molecular formula C21H26ClNO3 and a molecular weight of 375.90 g/mol. Its IUPAC name is (2S)-2-(3-chlorophenoxy)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(3-chlorophenoxy)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide
PubChem CID94019584
Molecular FormulaC21H26ClNO3
Molecular Weight375.90 g/mol
Exact Mass375.16
IUPAC Name(2S)-2-(3-chlorophenoxy)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide
SMILESCOc1ccc([C@H](CC(C)C)NC(=O)[C@H](C)Oc2cccc(Cl)c2)cc1
InChIInChI=1S/C21H26ClNO3/c1-14(2)12-20(16-8-10-18(25-4)11-9-16)23-21(24)15(3)26-19-7-5-6-17(22)13-19/h5-11,13-15,20H,12H2,1-4H3,(H,23,24)/t15-,20-/m0/s1
InChIKeyCVSIXJYUKSCZNG-YWZLYKJASA-N
XLogP5.02
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.90
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(3-chlorophenoxy)-N-[(1S)-3-methyl-1-phenylbutyl]propanamide
CID 92679279
(2R)-2-(3-chlorophenoxy)-N-[(1R)-3-methyl-1-phenylbutyl]propanamide
CID 92679276
(2R)-2-(3-chlorophenoxy)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]butanamide
CID 94027354
(2S)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-2-naphthalen-2-yloxypropanamide
CID 94018574
2-(3,4-dimethylphenoxy)-N-[1-(4-methoxyphenyl)-3-methylbutyl]propanamide
CID 132655454
(2R)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(4-methylphenoxy)propanamide
CID 92679616
(2R)-2-(2-chlorophenoxy)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide
CID 92674399
2-(4-bromophenoxy)-N-[1-(4-methoxyphenyl)-3-methylbutyl]propanamide
CID 132666166
(2R)-2-(4-fluorophenoxy)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide
CID 92685363
(2R)-2-(4-tert-butylphenoxy)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide
CID 28566665
1-(3-chlorophenyl)-3-[1-(4-methoxyphenyl)-3-methylbutyl]urea
CID 132652765
(2S)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-2-naphthalen-1-yloxypropanamide
CID 92671905

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-chlorophenoxy)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide?
The IUPAC name of (2S)-2-(3-chlorophenoxy)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide (CID 94019584) is (2S)-2-(3-chlorophenoxy)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide.
What is the SMILES notation for (2S)-2-(3-chlorophenoxy)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide?
The canonical SMILES for (2S)-2-(3-chlorophenoxy)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide is COc1ccc([C@H](CC(C)C)NC(=O)[C@H](C)Oc2cccc(Cl)c2)cc1.
What is the InChIKey of (2S)-2-(3-chlorophenoxy)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide?
The InChIKey is CVSIXJYUKSCZNG-YWZLYKJASA-N. The full InChI is InChI=1S/C21H26ClNO3/c1-14(2)12-20(16-8-10-18(25-4)11-9-16)23-21(24)15(3)26-19-7-5-6-17(22)13-19/h5-11,13-15,20H,12H2,1-4H3,(H,23,24)/t15-,20-/m0/s1.
What are the key properties of (2S)-2-(3-chlorophenoxy)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide?
(2S)-2-(3-chlorophenoxy)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide has a molecular weight of 375.90 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-chlorophenoxy)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide is sourced from PubChem (CID 94019584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).