(2S)-2-(4-chloro-3,5-dimethylphenoxy)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide

C21H26ClNO4 — CID 99954741

IUPAC(2S)-2-(4-chloro-3,5-dimethylphenoxy)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide
SMILESCOc1ccc(CN(C)C(=O)[C@H](C)Oc2cc(C)c(Cl)c(C)c2)cc1OC
InChIInChI=1S/C21H26ClNO4/c1-13-9-17(10-14(2)20(13)22)27-15(3)21(24)23(4)12-16-7-8-18(25-5)19(11-16)26-6/h7-11,15H,12H2,1-6H3/t15-/m0/s1
InChIKeyKOEWLAQTWCZXNR-HNNXBMFYSA-N
MW391.90 g/mol
LogP4.40
Rot. Bonds7

About (2S)-2-(4-chloro-3,5-dimethylphenoxy)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide

(2S)-2-(4-chloro-3,5-dimethylphenoxy)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide (PubChem CID 99954741) has the molecular formula C21H26ClNO4 and a molecular weight of 391.90 g/mol. Its IUPAC name is (2S)-2-(4-chloro-3,5-dimethylphenoxy)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-(4-chloro-3,5-dimethylphenoxy)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide
PubChem CID99954741
Molecular FormulaC21H26ClNO4
Molecular Weight391.90 g/mol
Exact Mass391.16
IUPAC Name(2S)-2-(4-chloro-3,5-dimethylphenoxy)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide
SMILESCOc1ccc(CN(C)C(=O)[C@H](C)Oc2cc(C)c(Cl)c(C)c2)cc1OC
InChIInChI=1S/C21H26ClNO4/c1-13-9-17(10-14(2)20(13)22)27-15(3)21(24)23(4)12-16-7-8-18(25-5)19(11-16)26-6/h7-11,15H,12H2,1-6H3/t15-/m0/s1
InChIKeyKOEWLAQTWCZXNR-HNNXBMFYSA-N
XLogP4.40
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-2-(4-chloro-3,5-dimethylphenoxy)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide with MolForge

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-(3-methylphenoxy)propanamide
CID 43904782
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenoxy)-N-methylpropanamide
CID 31147863
N-[(3,4-dimethoxyphenyl)methyl]-N,2-dimethylpropanamide
CID 60628303
2-(2,4-dichlorophenoxy)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methylpropanamide
CID 4882099
(2S)-2-amino-N-[(3,4-dimethoxyphenyl)methyl]-N,3-dimethylpentanamide
CID 61174257
(2S,3S)-2-amino-N-[(3,4-dimethoxyphenyl)methyl]-N,3-dimethylpentanamide
CID 61164051
(2S)-2-(4-bromophenoxy)-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylpropanamide
CID 52513292
N-[(3-chloro-4-methoxyphenyl)methyl]-2-hydroxy-N-methylpropanamide
CID 115140765
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chloro-3-methylphenoxy)-N-methylpropanamide
CID 55825188
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide
CID 46769313
(2S)-2-(4-chloro-3,5-dimethylphenoxy)-N-pyridin-2-yl-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
CID 35041654
(2S)-2-(4-chloro-3-methylphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 7415114

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chloro-3,5-dimethylphenoxy)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide?
The IUPAC name of (2S)-2-(4-chloro-3,5-dimethylphenoxy)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide (CID 99954741) is (2S)-2-(4-chloro-3,5-dimethylphenoxy)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide.
What is the SMILES notation for (2S)-2-(4-chloro-3,5-dimethylphenoxy)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide?
The canonical SMILES for (2S)-2-(4-chloro-3,5-dimethylphenoxy)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide is COc1ccc(CN(C)C(=O)[C@H](C)Oc2cc(C)c(Cl)c(C)c2)cc1OC.
What is the InChIKey of (2S)-2-(4-chloro-3,5-dimethylphenoxy)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide?
The InChIKey is KOEWLAQTWCZXNR-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H26ClNO4/c1-13-9-17(10-14(2)20(13)22)27-15(3)21(24)23(4)12-16-7-8-18(25-5)19(11-16)26-6/h7-11,15H,12H2,1-6H3/t15-/m0/s1.
What are the key properties of (2S)-2-(4-chloro-3,5-dimethylphenoxy)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide?
(2S)-2-(4-chloro-3,5-dimethylphenoxy)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide has a molecular weight of 391.90 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chloro-3,5-dimethylphenoxy)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide is sourced from PubChem (CID 99954741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).