2-[(3-butoxy-4-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid

C20H29NO5 — CID 22686669

IUPAC2-[(3-butoxy-4-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCCCCOc1cc(CNC(=O)C2CCCCC2C(=O)O)ccc1OC
InChIInChI=1S/C20H29NO5/c1-3-4-11-26-18-12-14(9-10-17(18)25-2)13-21-19(22)15-7-5-6-8-16(15)20(23)24/h9-10,12,15-16H,3-8,11,13H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyVFHGTHBQCNHYAC-UHFFFAOYSA-N
MW363.45 g/mol
LogP3.38
Rot. Bonds9

About 2-[(3-butoxy-4-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid

2-[(3-butoxy-4-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 22686669) has the molecular formula C20H29NO5 and a molecular weight of 363.45 g/mol. Its IUPAC name is 2-[(3-butoxy-4-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(3-butoxy-4-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID22686669
Molecular FormulaC20H29NO5
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC Name2-[(3-butoxy-4-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCCCCOc1cc(CNC(=O)C2CCCCC2C(=O)O)ccc1OC
InChIInChI=1S/C20H29NO5/c1-3-4-11-26-18-12-14(9-10-17(18)25-2)13-21-19(22)15-7-5-6-8-16(15)20(23)24/h9-10,12,15-16H,3-8,11,13H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyVFHGTHBQCNHYAC-UHFFFAOYSA-N
XLogP3.38
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trans-(1S,2S)-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylate
CID 6957823
2-[(2-butoxynaphthalen-1-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 22684476
2-[2-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 20989256
2-[(3-methoxy-4-methylphenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120975519
2-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120975161
N-[(3-ethoxy-4-methoxyphenyl)methyl]cyclopentanecarboxamide
CID 99133680
1-[(4-butoxy-3-methoxyphenyl)methyl]-3-cyclohexylurea
CID 46762304
(2S,3S)-1-[(3-butoxy-4-methoxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124655
2-[(6-methoxy-3-pyridinyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 60940395
1-N,4-N-bis[(3-methoxy-4-propoxyphenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 54777189
N-[(4-butoxy-3-methoxyphenyl)methyl]piperidine-3-carboxamide;hydrochloride
CID 119284599
1-N-cyclohexyl-2-N-[(3,4-dimethoxyphenyl)methyl]cyclopropane-1,2-dicarboxamide
CID 109132413

Frequently Asked Questions

What is the IUPAC name of 2-[(3-butoxy-4-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(3-butoxy-4-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid (CID 22686669) is 2-[(3-butoxy-4-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(3-butoxy-4-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(3-butoxy-4-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid is CCCCOc1cc(CNC(=O)C2CCCCC2C(=O)O)ccc1OC.
What is the InChIKey of 2-[(3-butoxy-4-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is VFHGTHBQCNHYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO5/c1-3-4-11-26-18-12-14(9-10-17(18)25-2)13-21-19(22)15-7-5-6-8-16(15)20(23)24/h9-10,12,15-16H,3-8,11,13H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 2-[(3-butoxy-4-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
2-[(3-butoxy-4-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 363.45 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-butoxy-4-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 22686669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).