2-[1-(3-methoxy-4-pentoxyphenyl)ethylcarbamoyl]cyclobutane-1-carboxylic acid

C20H29NO5 — CID 120974995

IUPAC2-[1-(3-methoxy-4-pentoxyphenyl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESCCCCCOc1ccc(C(C)NC(=O)C2CCC2C(=O)O)cc1OC
InChIInChI=1S/C20H29NO5/c1-4-5-6-11-26-17-10-7-14(12-18(17)25-3)13(2)21-19(22)15-8-9-16(15)20(23)24/h7,10,12-13,15-16H,4-6,8-9,11H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyATRIJHLKFZICLD-UHFFFAOYSA-N
MW363.45 g/mol
LogP3.55
Rot. Bonds10

About 2-[1-(3-methoxy-4-pentoxyphenyl)ethylcarbamoyl]cyclobutane-1-carboxylic acid

2-[1-(3-methoxy-4-pentoxyphenyl)ethylcarbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 120974995) has the molecular formula C20H29NO5 and a molecular weight of 363.45 g/mol. Its IUPAC name is 2-[1-(3-methoxy-4-pentoxyphenyl)ethylcarbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[1-(3-methoxy-4-pentoxyphenyl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
PubChem CID120974995
Molecular FormulaC20H29NO5
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC Name2-[1-(3-methoxy-4-pentoxyphenyl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESCCCCCOc1ccc(C(C)NC(=O)C2CCC2C(=O)O)cc1OC
InChIInChI=1S/C20H29NO5/c1-4-5-6-11-26-17-10-7-14(12-18(17)25-3)13(2)21-19(22)15-8-9-16(15)20(23)24/h7,10,12-13,15-16H,4-6,8-9,11H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyATRIJHLKFZICLD-UHFFFAOYSA-N
XLogP3.55
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 53.55
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-(1R,2R)-2-[[(1S)-1-(3-methoxy-4-propoxyphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 124857094
4-[1-(3-methoxy-4-propoxyphenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672678
N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-1,3-thiazolidine-4-carboxamide
CID 119289106
3,4-dimethoxy-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]benzamide
CID 55747285
2-[1-(3,4-diethoxyphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119181484
N-[1-(3-methoxy-4-phenylmethoxyphenyl)ethyl]-2-methylcyclopropane-1-carboxamide
CID 47063290
(2S)-2-amino-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-3,3-dimethylbutanamide
CID 119722950
2-amino-N-[1-(4-butoxy-3-methoxyphenyl)ethyl]-3-methylpentanamide
CID 119736427
(2S)-2-amino-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-3,3-dimethylbutanamide;hydrochloride
CID 119722949
(2S)-2-amino-N-[1-(4-butoxy-3-methoxyphenyl)ethyl]propanamide
CID 119296501
N-[1-(4-ethoxy-3-methoxyphenyl)ethyl]cyclobutanecarboxamide
CID 42958517
1-(2,4-difluorobenzoyl)-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]piperidine-4-carboxamide
CID 55747317

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methoxy-4-pentoxyphenyl)ethylcarbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-[1-(3-methoxy-4-pentoxyphenyl)ethylcarbamoyl]cyclobutane-1-carboxylic acid (CID 120974995) is 2-[1-(3-methoxy-4-pentoxyphenyl)ethylcarbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[1-(3-methoxy-4-pentoxyphenyl)ethylcarbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[1-(3-methoxy-4-pentoxyphenyl)ethylcarbamoyl]cyclobutane-1-carboxylic acid is CCCCCOc1ccc(C(C)NC(=O)C2CCC2C(=O)O)cc1OC.
What is the InChIKey of 2-[1-(3-methoxy-4-pentoxyphenyl)ethylcarbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is ATRIJHLKFZICLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO5/c1-4-5-6-11-26-17-10-7-14(12-18(17)25-3)13(2)21-19(22)15-8-9-16(15)20(23)24/h7,10,12-13,15-16H,4-6,8-9,11H2,1-3H3,(H,21,22)(H,23,24).
What are the key properties of 2-[1-(3-methoxy-4-pentoxyphenyl)ethylcarbamoyl]cyclobutane-1-carboxylic acid?
2-[1-(3-methoxy-4-pentoxyphenyl)ethylcarbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 363.45 g/mol, XLogP of 3.55, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methoxy-4-pentoxyphenyl)ethylcarbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120974995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).