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

C19H28N2O5 — CID 122005941

IUPAC4-[[2-(2-methoxyethoxy)-4-methylphenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESCOCCOc1cc(C)ccc1CNC(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C19H28N2O5/c1-13-3-4-15(17(11-13)26-10-9-25-2)12-20-19(24)21-16-7-5-14(6-8-16)18(22)23/h3-4,11,14,16H,5-10,12H2,1-2H3,(H,22,23)(H2,20,21,24)
InChIKeyTYOGTUQKVAQSKK-UHFFFAOYSA-N
MW364.44 g/mol
LogP2.46
Rot. Bonds8

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

4-[[2-(2-methoxyethoxy)-4-methylphenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122005941) has the molecular formula C19H28N2O5 and a molecular weight of 364.44 g/mol. Its IUPAC name is 4-[[2-(2-methoxyethoxy)-4-methylphenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(2-methoxyethoxy)-4-methylphenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122005941
Molecular FormulaC19H28N2O5
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Name4-[[2-(2-methoxyethoxy)-4-methylphenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESCOCCOc1cc(C)ccc1CNC(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C19H28N2O5/c1-13-3-4-15(17(11-13)26-10-9-25-2)12-20-19(24)21-16-7-5-14(6-8-16)18(22)23/h3-4,11,14,16H,5-10,12H2,1-2H3,(H,22,23)(H2,20,21,24)
InChIKeyTYOGTUQKVAQSKK-UHFFFAOYSA-N
XLogP2.46
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.46
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-ethoxyethoxy)-4-methylphenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122005886
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
1-[[2-(3-methoxypropoxy)-4-methylphenyl]methylcarbamoyl]piperidine-4-carboxylic acid
CID 122005892
4-[[4-methyl-2-(3-methylbutoxy)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120674274
4-[[3-chloro-4-(2-methoxyethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122077420
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
(2S,4S)-N-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120637313
1-cyclopentyl-3-[(2,4-dimethylphenyl)methyl]urea
CID 47322167
4-[(2-ethoxy-4-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122076839
2-amino-N-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]-2-methylpropanamide
CID 119339379

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-methoxyethoxy)-4-methylphenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-(2-methoxyethoxy)-4-methylphenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid (CID 122005941) is 4-[[2-(2-methoxyethoxy)-4-methylphenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-(2-methoxyethoxy)-4-methylphenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-(2-methoxyethoxy)-4-methylphenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid is COCCOc1cc(C)ccc1CNC(=O)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[2-(2-methoxyethoxy)-4-methylphenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is TYOGTUQKVAQSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5/c1-13-3-4-15(17(11-13)26-10-9-25-2)12-20-19(24)21-16-7-5-14(6-8-16)18(22)23/h3-4,11,14,16H,5-10,12H2,1-2H3,(H,22,23)(H2,20,21,24).
What are the key properties of 4-[[2-(2-methoxyethoxy)-4-methylphenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid?
4-[[2-(2-methoxyethoxy)-4-methylphenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 364.44 g/mol, XLogP of 2.46, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-methoxyethoxy)-4-methylphenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122005941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).