methyl 4-[[(3-carbamoylcyclohexyl)amino]methyl]benzoate

C16H22N2O3 — CID 75516263

IUPACmethyl 4-[[(3-carbamoylcyclohexyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC2CCCC(C(N)=O)C2)cc1
InChIInChI=1S/C16H22N2O3/c1-21-16(20)12-7-5-11(6-8-12)10-18-14-4-2-3-13(9-14)15(17)19/h5-8,13-14,18H,2-4,9-10H2,1H3,(H2,17,19)
InChIKeyDYLDOWJPAVZMJG-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.61
Rot. Bonds5

About methyl 4-[[(3-carbamoylcyclohexyl)amino]methyl]benzoate

methyl 4-[[(3-carbamoylcyclohexyl)amino]methyl]benzoate (PubChem CID 75516263) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is methyl 4-[[(3-carbamoylcyclohexyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3-carbamoylcyclohexyl)amino]methyl]benzoate
PubChem CID75516263
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Namemethyl 4-[[(3-carbamoylcyclohexyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC2CCCC(C(N)=O)C2)cc1
InChIInChI=1S/C16H22N2O3/c1-21-16(20)12-7-5-11(6-8-12)10-18-14-4-2-3-13(9-14)15(17)19/h5-8,13-14,18H,2-4,9-10H2,1H3,(H2,17,19)
InChIKeyDYLDOWJPAVZMJG-UHFFFAOYSA-N
XLogP1.61
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(cyclopropylamino)methyl]benzoate
CID 16784234
methyl 4-[(oxan-4-ylamino)methyl]benzoate
CID 43609902
4-[[(3-methylcyclohexyl)amino]methyl]benzamide
CID 43215986
ethyl 3-[(4-methoxycarbonylphenyl)methylamino]piperidine-1-carboxylate
CID 142212446
methyl 2-[4-[[(3-carbamoylcyclohexyl)amino]methyl]-2,6-dimethylphenoxy]acetate
CID 119137541
methyl 4-[(thiolan-3-ylamino)methyl]benzoate
CID 103923433
methyl 4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]benzoate
CID 103656733
methyl 4-[[(1,1-dioxothiolan-3-yl)amino]methyl]benzoate
CID 43177605
N-[(4-ethylphenyl)methyl]-3-methoxycyclohexan-1-amine
CID 113286117
methyl 4-[[(2-cyanocyclopentyl)amino]methyl]benzoate
CID 62960921
methyl 4-[[(6-oxopiperidin-3-yl)amino]methyl]benzoate
CID 63663688
methyl 4-[[(2-methylcyclopentyl)methylamino]methyl]benzoate
CID 107416889

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3-carbamoylcyclohexyl)amino]methyl]benzoate?
The IUPAC name of methyl 4-[[(3-carbamoylcyclohexyl)amino]methyl]benzoate (CID 75516263) is methyl 4-[[(3-carbamoylcyclohexyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(3-carbamoylcyclohexyl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(3-carbamoylcyclohexyl)amino]methyl]benzoate is COC(=O)c1ccc(CNC2CCCC(C(N)=O)C2)cc1.
What is the InChIKey of methyl 4-[[(3-carbamoylcyclohexyl)amino]methyl]benzoate?
The InChIKey is DYLDOWJPAVZMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-21-16(20)12-7-5-11(6-8-12)10-18-14-4-2-3-13(9-14)15(17)19/h5-8,13-14,18H,2-4,9-10H2,1H3,(H2,17,19).
What are the key properties of methyl 4-[[(3-carbamoylcyclohexyl)amino]methyl]benzoate?
methyl 4-[[(3-carbamoylcyclohexyl)amino]methyl]benzoate has a molecular weight of 290.36 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3-carbamoylcyclohexyl)amino]methyl]benzoate is sourced from PubChem (CID 75516263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).