propyl 1-[[2-(4-chloro-2,6-dimethylphenyl)acetyl]amino]-4-oxocyclohexane-1-carboxylate

C20H26ClNO4 — CID 155675546

IUPACpropyl 1-[[2-(4-chloro-2,6-dimethylphenyl)acetyl]amino]-4-oxocyclohexane-1-carboxylate
SMILESCCCOC(=O)C1(NC(=O)Cc2c(C)cc(Cl)cc2C)CCC(=O)CC1
InChIInChI=1S/C20H26ClNO4/c1-4-9-26-19(25)20(7-5-16(23)6-8-20)22-18(24)12-17-13(2)10-15(21)11-14(17)3/h10-11H,4-9,12H2,1-3H3,(H,22,24)
InChIKeyPQSKNRZANHGUFZ-UHFFFAOYSA-N
MW379.88 g/mol
LogP3.45
Rot. Bonds6

About propyl 1-[[2-(4-chloro-2,6-dimethylphenyl)acetyl]amino]-4-oxocyclohexane-1-carboxylate

propyl 1-[[2-(4-chloro-2,6-dimethylphenyl)acetyl]amino]-4-oxocyclohexane-1-carboxylate (PubChem CID 155675546) has the molecular formula C20H26ClNO4 and a molecular weight of 379.88 g/mol. Its IUPAC name is propyl 1-[[2-(4-chloro-2,6-dimethylphenyl)acetyl]amino]-4-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namepropyl 1-[[2-(4-chloro-2,6-dimethylphenyl)acetyl]amino]-4-oxocyclohexane-1-carboxylate
PubChem CID155675546
Molecular FormulaC20H26ClNO4
Molecular Weight379.88 g/mol
Exact Mass379.16
IUPAC Namepropyl 1-[[2-(4-chloro-2,6-dimethylphenyl)acetyl]amino]-4-oxocyclohexane-1-carboxylate
SMILESCCCOC(=O)C1(NC(=O)Cc2c(C)cc(Cl)cc2C)CCC(=O)CC1
InChIInChI=1S/C20H26ClNO4/c1-4-9-26-19(25)20(7-5-16(23)6-8-20)22-18(24)12-17-13(2)10-15(21)11-14(17)3/h10-11H,4-9,12H2,1-3H3,(H,22,24)
InChIKeyPQSKNRZANHGUFZ-UHFFFAOYSA-N
XLogP3.45
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.88
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze propyl 1-[[2-(4-chloro-2,6-dimethylphenyl)acetyl]amino]-4-oxocyclohexane-1-carboxylate with MolForge

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Related Compounds

propyl 1-amino-4-oxocyclohexane-1-carboxylate
CID 153351998
ethyl 1-[[2-(2-bromo-6-ethyl-4-methylphenyl)acetyl]amino]-4-ethoxycyclohexane-1-carboxylate
CID 58892841
ethyl 1-[(2-chloroacetyl)amino]cyclopropane-1-carboxylate
CID 155893544
methyl 3-methyl-1-[[2-(2,4,6-trimethylphenyl)acetyl]amino]cyclohexane-1-carboxylate
CID 22904414
methyl 1-[[2-(4-methoxy-2,6-dimethylphenyl)acetyl]amino]-3,4-dimethylcyclohexane-1-carboxylate
CID 22111955
undecyl 1-(propoxycarbonylamino)cyclopentane-1-carboxylate
CID 91725486
methyl 1-acetamido-4-oxocyclohexane-1-carboxylate
CID 10584690
ethyl 1-[[2-[4-(aminomethyl)-2-chlorophenyl]acetyl]amino]-4-ethylcyclohexane-1-carboxylate
CID 150642244
ethyl 8-[3-(4-chloro-2,6-dimethylphenyl)-2-oxopropyl]-1-oxaspiro[4.5]decane-8-carboxylate
CID 58481386
methyl 4-[[2-(2,6-dichlorophenyl)acetyl]amino]-1-methylpiperidine-4-carboxylate
CID 23500828
3-(2-chloro-6-methyl-4-prop-1-ynylphenyl)-4-hydroxy-7-propoxy-1-azaspiro[4.5]dec-3-en-2-one;methyl 1-[[2-(2-chloro-6-methyl-4-prop-1-ynylphenyl)acetyl]amino]-3-propoxycyclohexane-1-carboxylate
CID 164991455
methyl 4-methyl-1-[[2-(2,4,5-trimethylphenyl)acetyl]amino]cyclohexane-1-carboxylate
CID 11012978

Frequently Asked Questions

What is the IUPAC name of propyl 1-[[2-(4-chloro-2,6-dimethylphenyl)acetyl]amino]-4-oxocyclohexane-1-carboxylate?
The IUPAC name of propyl 1-[[2-(4-chloro-2,6-dimethylphenyl)acetyl]amino]-4-oxocyclohexane-1-carboxylate (CID 155675546) is propyl 1-[[2-(4-chloro-2,6-dimethylphenyl)acetyl]amino]-4-oxocyclohexane-1-carboxylate.
What is the SMILES notation for propyl 1-[[2-(4-chloro-2,6-dimethylphenyl)acetyl]amino]-4-oxocyclohexane-1-carboxylate?
The canonical SMILES for propyl 1-[[2-(4-chloro-2,6-dimethylphenyl)acetyl]amino]-4-oxocyclohexane-1-carboxylate is CCCOC(=O)C1(NC(=O)Cc2c(C)cc(Cl)cc2C)CCC(=O)CC1.
What is the InChIKey of propyl 1-[[2-(4-chloro-2,6-dimethylphenyl)acetyl]amino]-4-oxocyclohexane-1-carboxylate?
The InChIKey is PQSKNRZANHGUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClNO4/c1-4-9-26-19(25)20(7-5-16(23)6-8-20)22-18(24)12-17-13(2)10-15(21)11-14(17)3/h10-11H,4-9,12H2,1-3H3,(H,22,24).
What are the key properties of propyl 1-[[2-(4-chloro-2,6-dimethylphenyl)acetyl]amino]-4-oxocyclohexane-1-carboxylate?
propyl 1-[[2-(4-chloro-2,6-dimethylphenyl)acetyl]amino]-4-oxocyclohexane-1-carboxylate has a molecular weight of 379.88 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 1-[[2-(4-chloro-2,6-dimethylphenyl)acetyl]amino]-4-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 155675546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).