4-[[2-(2-ethoxyethoxy)-4-methylphenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid

C20H30N2O5 — CID 122005886

IUPAC4-[[2-(2-ethoxyethoxy)-4-methylphenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESCCOCCOc1cc(C)ccc1CNC(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C20H30N2O5/c1-3-26-10-11-27-18-12-14(2)4-5-16(18)13-21-20(25)22-17-8-6-15(7-9-17)19(23)24/h4-5,12,15,17H,3,6-11,13H2,1-2H3,(H,23,24)(H2,21,22,25)
InChIKeyISKQJKLGRPHEHV-UHFFFAOYSA-N
MW378.47 g/mol
LogP2.85
Rot. Bonds9

About 4-[[2-(2-ethoxyethoxy)-4-methylphenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid

4-[[2-(2-ethoxyethoxy)-4-methylphenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122005886) has the molecular formula C20H30N2O5 and a molecular weight of 378.47 g/mol. Its IUPAC name is 4-[[2-(2-ethoxyethoxy)-4-methylphenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(2-ethoxyethoxy)-4-methylphenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122005886
Molecular FormulaC20H30N2O5
Molecular Weight378.47 g/mol
Exact Mass378.22
IUPAC Name4-[[2-(2-ethoxyethoxy)-4-methylphenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESCCOCCOc1cc(C)ccc1CNC(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C20H30N2O5/c1-3-26-10-11-27-18-12-14(2)4-5-16(18)13-21-20(25)22-17-8-6-15(7-9-17)19(23)24/h4-5,12,15,17H,3,6-11,13H2,1-2H3,(H,23,24)(H2,21,22,25)
InChIKeyISKQJKLGRPHEHV-UHFFFAOYSA-N
XLogP2.85
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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
4-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122006245
4-[[4-methyl-2-(3-methylbutoxy)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120674274
4-[(2-ethoxy-4-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122076839
N-[[2-(2-ethoxyethoxy)-4-methylphenyl]methyl]piperidine-3-carboxamide
CID 119339437
1-amino-N-[[2-(2-ethoxyethoxy)-4-methylphenyl]methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119339438
3-amino-N-[[2-(2-ethoxyethoxy)-4-methylphenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119811342
4-[(4-bromo-2-methylphenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122001618
1-(4-hydroxycyclohexyl)-3-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]urea
CID 111975000
1-cyclopentyl-3-[(2,4-dimethylphenyl)methyl]urea
CID 47322167
1-[(2-ethoxy-4-methylphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 120695854

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-ethoxyethoxy)-4-methylphenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-(2-ethoxyethoxy)-4-methylphenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid (CID 122005886) is 4-[[2-(2-ethoxyethoxy)-4-methylphenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-(2-ethoxyethoxy)-4-methylphenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-(2-ethoxyethoxy)-4-methylphenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid is CCOCCOc1cc(C)ccc1CNC(=O)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[2-(2-ethoxyethoxy)-4-methylphenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is ISKQJKLGRPHEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O5/c1-3-26-10-11-27-18-12-14(2)4-5-16(18)13-21-20(25)22-17-8-6-15(7-9-17)19(23)24/h4-5,12,15,17H,3,6-11,13H2,1-2H3,(H,23,24)(H2,21,22,25).
What are the key properties of 4-[[2-(2-ethoxyethoxy)-4-methylphenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid?
4-[[2-(2-ethoxyethoxy)-4-methylphenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 378.47 g/mol, XLogP of 2.85, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-ethoxyethoxy)-4-methylphenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122005886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).