methyl 3-[(3-cyclopropylcyclohexyl)amino]-4-methylbenzoate

C18H25NO2 — CID 64596018

IUPACmethyl 3-[(3-cyclopropylcyclohexyl)amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC2CCCC(C3CC3)C2)c1
InChIInChI=1S/C18H25NO2/c1-12-6-7-15(18(20)21-2)11-17(12)19-16-5-3-4-14(10-16)13-8-9-13/h6-7,11,13-14,16,19H,3-5,8-10H2,1-2H3
InChIKeyULHYYYJJIOXBGM-UHFFFAOYSA-N
MW287.40 g/mol
LogP4.16
Rot. Bonds4

About methyl 3-[(3-cyclopropylcyclohexyl)amino]-4-methylbenzoate

methyl 3-[(3-cyclopropylcyclohexyl)amino]-4-methylbenzoate (PubChem CID 64596018) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is methyl 3-[(3-cyclopropylcyclohexyl)amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(3-cyclopropylcyclohexyl)amino]-4-methylbenzoate
PubChem CID64596018
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Namemethyl 3-[(3-cyclopropylcyclohexyl)amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC2CCCC(C3CC3)C2)c1
InChIInChI=1S/C18H25NO2/c1-12-6-7-15(18(20)21-2)11-17(12)19-16-5-3-4-14(10-16)13-8-9-13/h6-7,11,13-14,16,19H,3-5,8-10H2,1-2H3
InChIKeyULHYYYJJIOXBGM-UHFFFAOYSA-N
XLogP4.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[(1,1-dioxothiolan-3-yl)amino]-4-methylbenzoate
CID 60708633
5-chloro-N-(3-cyclopropylcyclohexyl)-2-methylaniline
CID 64594827
methyl 4-(cyclopentylamino)-3-methylbenzoate
CID 43730521
methyl 4-amino-3-[(3-methylcyclohexyl)amino]benzoate
CID 82785054
methyl 4-methyl-3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]amino]benzoate
CID 113256316
(1S,2S,3S,4S)-3-[(5-methoxycarbonyl-2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98210206
N-(3-cyclopropylcyclohexyl)-4-methoxy-2-methylaniline
CID 64624422
methyl 3-[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4-methylbenzoate
CID 98434592
methyl 3-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-4-methylbenzoate
CID 51170598
methyl 5-[(3-cyclopropylcyclohexyl)amino]-2-fluorobenzoate
CID 64596414
3-(cycloheptylamino)-N,4-dimethylbenzamide
CID 43726864
methyl 3-methyl-4-(oxepan-4-ylamino)benzoate
CID 65081947

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-cyclopropylcyclohexyl)amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[(3-cyclopropylcyclohexyl)amino]-4-methylbenzoate (CID 64596018) is methyl 3-[(3-cyclopropylcyclohexyl)amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[(3-cyclopropylcyclohexyl)amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[(3-cyclopropylcyclohexyl)amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC2CCCC(C3CC3)C2)c1.
What is the InChIKey of methyl 3-[(3-cyclopropylcyclohexyl)amino]-4-methylbenzoate?
The InChIKey is ULHYYYJJIOXBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-12-6-7-15(18(20)21-2)11-17(12)19-16-5-3-4-14(10-16)13-8-9-13/h6-7,11,13-14,16,19H,3-5,8-10H2,1-2H3.
What are the key properties of methyl 3-[(3-cyclopropylcyclohexyl)amino]-4-methylbenzoate?
methyl 3-[(3-cyclopropylcyclohexyl)amino]-4-methylbenzoate has a molecular weight of 287.40 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-cyclopropylcyclohexyl)amino]-4-methylbenzoate is sourced from PubChem (CID 64596018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).