methyl 4-[(3,5-dimethylcyclohexyl)amino]-3-methylbenzoate

C17H25NO2 — CID 64752950

IUPACmethyl 4-[(3,5-dimethylcyclohexyl)amino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(NC2CC(C)CC(C)C2)c(C)c1
InChIInChI=1S/C17H25NO2/c1-11-7-12(2)9-15(8-11)18-16-6-5-14(10-13(16)3)17(19)20-4/h5-6,10-12,15,18H,7-9H2,1-4H3
InChIKeyNOEOUKLNAANUCZ-UHFFFAOYSA-N
MW275.39 g/mol
LogP4.02
Rot. Bonds3

About methyl 4-[(3,5-dimethylcyclohexyl)amino]-3-methylbenzoate

methyl 4-[(3,5-dimethylcyclohexyl)amino]-3-methylbenzoate (PubChem CID 64752950) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is methyl 4-[(3,5-dimethylcyclohexyl)amino]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[(3,5-dimethylcyclohexyl)amino]-3-methylbenzoate
PubChem CID64752950
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Namemethyl 4-[(3,5-dimethylcyclohexyl)amino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(NC2CC(C)CC(C)C2)c(C)c1
InChIInChI=1S/C17H25NO2/c1-11-7-12(2)9-15(8-11)18-16-6-5-14(10-13(16)3)17(19)20-4/h5-6,10-12,15,18H,7-9H2,1-4H3
InChIKeyNOEOUKLNAANUCZ-UHFFFAOYSA-N
XLogP4.02
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-methyl-4-[(3-propan-2-ylcyclobutyl)amino]benzoate
CID 103561438
methyl 4-(cyclopentylamino)-3-methylbenzoate
CID 43730521
3-methyl-4-[(3-methylcyclobutyl)amino]benzamide
CID 103561285
4-[(3,5-dimethylcyclohexyl)amino]-3-methylphenol
CID 64750853
methyl 3-methyl-4-(thian-3-ylamino)benzoate
CID 62871262
methyl 3-methyl-4-(oxepan-4-ylamino)benzoate
CID 65081947
methyl 4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-3-methylbenzoate
CID 112633637
N-(3,5-dimethylcyclohexyl)-4-iodo-2-methylaniline
CID 64752738
methyl 3-methyl-4-[(2-methylsulfonylcyclopentyl)amino]benzoate
CID 65044287
methyl 4-[[2-(cyclopentylamino)acetyl]amino]-3-methylbenzoate
CID 60849797
3-amino-4-[(3,5-dimethylcyclohexyl)amino]benzamide
CID 64732070
N-(3,5-dimethylcyclohexyl)-4-ethoxy-2-methylaniline
CID 64752605

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3,5-dimethylcyclohexyl)amino]-3-methylbenzoate?
The IUPAC name of methyl 4-[(3,5-dimethylcyclohexyl)amino]-3-methylbenzoate (CID 64752950) is methyl 4-[(3,5-dimethylcyclohexyl)amino]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[(3,5-dimethylcyclohexyl)amino]-3-methylbenzoate?
The canonical SMILES for methyl 4-[(3,5-dimethylcyclohexyl)amino]-3-methylbenzoate is COC(=O)c1ccc(NC2CC(C)CC(C)C2)c(C)c1.
What is the InChIKey of methyl 4-[(3,5-dimethylcyclohexyl)amino]-3-methylbenzoate?
The InChIKey is NOEOUKLNAANUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-11-7-12(2)9-15(8-11)18-16-6-5-14(10-13(16)3)17(19)20-4/h5-6,10-12,15,18H,7-9H2,1-4H3.
What are the key properties of methyl 4-[(3,5-dimethylcyclohexyl)amino]-3-methylbenzoate?
methyl 4-[(3,5-dimethylcyclohexyl)amino]-3-methylbenzoate has a molecular weight of 275.39 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3,5-dimethylcyclohexyl)amino]-3-methylbenzoate is sourced from PubChem (CID 64752950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).