4-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid

C21H30N2O5 — CID 122006245

IUPAC4-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESCc1ccc(CNC(=O)NC2CCC(C(=O)O)CC2)c(OCC2CCCO2)c1
InChIInChI=1S/C21H30N2O5/c1-14-4-5-16(19(11-14)28-13-18-3-2-10-27-18)12-22-21(26)23-17-8-6-15(7-9-17)20(24)25/h4-5,11,15,17-18H,2-3,6-10,12-13H2,1H3,(H,24,25)(H2,22,23,26)
InChIKeyKNJWQPHPIQZLRR-UHFFFAOYSA-N
MW390.48 g/mol
LogP3.00
Rot. Bonds7

About 4-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid

4-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122006245) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is 4-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122006245
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Name4-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESCc1ccc(CNC(=O)NC2CCC(C(=O)O)CC2)c(OCC2CCCO2)c1
InChIInChI=1S/C21H30N2O5/c1-14-4-5-16(19(11-14)28-13-18-3-2-10-27-18)12-22-21(26)23-17-8-6-15(7-9-17)20(24)25/h4-5,11,15,17-18H,2-3,6-10,12-13H2,1H3,(H,24,25)(H2,22,23,26)
InChIKeyKNJWQPHPIQZLRR-UHFFFAOYSA-N
XLogP3.00
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

1-cyclopent-3-en-1-yl-3-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]urea
CID 71970329
4-[[2-(2-methoxyethoxy)-4-methylphenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122005941
4-[(2-methoxy-4-methylphenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122006275
2-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120977012
N-[[4-methyl-2-[[(2R)-oxolan-2-yl]methoxy]phenyl]methyl]cyclopent-3-ene-1-carboxamide
CID 97320450
4-[[2-(2-ethoxyethoxy)-4-methylphenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122005886
2-amino-N-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]acetamide;hydrochloride
CID 119339664
3-amino-N-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]propanamide
CID 119339663
4-[[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methylamino]methyl]benzoic acid
CID 122031979
4-(aminomethyl)-N-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]benzamide;hydrochloride
CID 119339674
2-amino-N-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]-2-(oxan-4-yl)acetamide
CID 120795652
(2R,3S)-2-methyl-N-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]morpholine-3-carboxamide
CID 120936172

Frequently Asked Questions

What is the IUPAC name of 4-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid (CID 122006245) is 4-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid is Cc1ccc(CNC(=O)NC2CCC(C(=O)O)CC2)c(OCC2CCCO2)c1.
What is the InChIKey of 4-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is KNJWQPHPIQZLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-14-4-5-16(19(11-14)28-13-18-3-2-10-27-18)12-22-21(26)23-17-8-6-15(7-9-17)20(24)25/h4-5,11,15,17-18H,2-3,6-10,12-13H2,1H3,(H,24,25)(H2,22,23,26).
What are the key properties of 4-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid?
4-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 390.48 g/mol, XLogP of 3.00, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122006245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).