methyl 1-[[2-(2-chloro-4-methoxyphenyl)acetyl]amino]-3,4-dimethylcyclohexane-1-carboxylate

C19H26ClNO4 — CID 22327431

IUPACmethyl 1-[[2-(2-chloro-4-methoxyphenyl)acetyl]amino]-3,4-dimethylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)Cc2ccc(OC)cc2Cl)CCC(C)C(C)C1
InChIInChI=1S/C19H26ClNO4/c1-12-7-8-19(11-13(12)2,18(23)25-4)21-17(22)9-14-5-6-15(24-3)10-16(14)20/h5-6,10,12-13H,7-9,11H2,1-4H3,(H,21,22)
InChIKeyPNKSCZVXEYMWNC-UHFFFAOYSA-N
MW367.87 g/mol
LogP3.38
Rot. Bonds5

About methyl 1-[[2-(2-chloro-4-methoxyphenyl)acetyl]amino]-3,4-dimethylcyclohexane-1-carboxylate

methyl 1-[[2-(2-chloro-4-methoxyphenyl)acetyl]amino]-3,4-dimethylcyclohexane-1-carboxylate (PubChem CID 22327431) has the molecular formula C19H26ClNO4 and a molecular weight of 367.87 g/mol. Its IUPAC name is methyl 1-[[2-(2-chloro-4-methoxyphenyl)acetyl]amino]-3,4-dimethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[2-(2-chloro-4-methoxyphenyl)acetyl]amino]-3,4-dimethylcyclohexane-1-carboxylate
PubChem CID22327431
Molecular FormulaC19H26ClNO4
Molecular Weight367.87 g/mol
Exact Mass367.16
IUPAC Namemethyl 1-[[2-(2-chloro-4-methoxyphenyl)acetyl]amino]-3,4-dimethylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)Cc2ccc(OC)cc2Cl)CCC(C)C(C)C1
InChIInChI=1S/C19H26ClNO4/c1-12-7-8-19(11-13(12)2,18(23)25-4)21-17(22)9-14-5-6-15(24-3)10-16(14)20/h5-6,10,12-13H,7-9,11H2,1-4H3,(H,21,22)
InChIKeyPNKSCZVXEYMWNC-UHFFFAOYSA-N
XLogP3.38
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.87
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[2-(2-chloro-4-methoxyphenyl)acetyl]amino]-3,4-dimethylcyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[[2-(2-chloro-4-methoxyphenyl)acetyl]amino]-3,4-dimethylcyclohexane-1-carboxylate (CID 22327431) is methyl 1-[[2-(2-chloro-4-methoxyphenyl)acetyl]amino]-3,4-dimethylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[[2-(2-chloro-4-methoxyphenyl)acetyl]amino]-3,4-dimethylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[[2-(2-chloro-4-methoxyphenyl)acetyl]amino]-3,4-dimethylcyclohexane-1-carboxylate is COC(=O)C1(NC(=O)Cc2ccc(OC)cc2Cl)CCC(C)C(C)C1.
What is the InChIKey of methyl 1-[[2-(2-chloro-4-methoxyphenyl)acetyl]amino]-3,4-dimethylcyclohexane-1-carboxylate?
The InChIKey is PNKSCZVXEYMWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClNO4/c1-12-7-8-19(11-13(12)2,18(23)25-4)21-17(22)9-14-5-6-15(24-3)10-16(14)20/h5-6,10,12-13H,7-9,11H2,1-4H3,(H,21,22).
What are the key properties of methyl 1-[[2-(2-chloro-4-methoxyphenyl)acetyl]amino]-3,4-dimethylcyclohexane-1-carboxylate?
methyl 1-[[2-(2-chloro-4-methoxyphenyl)acetyl]amino]-3,4-dimethylcyclohexane-1-carboxylate has a molecular weight of 367.87 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[2-(2-chloro-4-methoxyphenyl)acetyl]amino]-3,4-dimethylcyclohexane-1-carboxylate is sourced from PubChem (CID 22327431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).