4-[[1-(3,4-diethoxyphenyl)-2-methylpropyl]carbamoyl]cyclohexane-1-carboxylic acid

C22H33NO5 — CID 120672384

IUPAC4-[[1-(3,4-diethoxyphenyl)-2-methylpropyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCOc1ccc(C(NC(=O)C2CCC(C(=O)O)CC2)C(C)C)cc1OCC
InChIInChI=1S/C22H33NO5/c1-5-27-18-12-11-17(13-19(18)28-6-2)20(14(3)4)23-21(24)15-7-9-16(10-8-15)22(25)26/h11-16,20H,5-10H2,1-4H3,(H,23,24)(H,25,26)
InChIKeyPKYBQWUXFCKXSM-UHFFFAOYSA-N
MW391.51 g/mol
LogP4.19
Rot. Bonds9

About 4-[[1-(3,4-diethoxyphenyl)-2-methylpropyl]carbamoyl]cyclohexane-1-carboxylic acid

4-[[1-(3,4-diethoxyphenyl)-2-methylpropyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 120672384) has the molecular formula C22H33NO5 and a molecular weight of 391.51 g/mol. Its IUPAC name is 4-[[1-(3,4-diethoxyphenyl)-2-methylpropyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(3,4-diethoxyphenyl)-2-methylpropyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID120672384
Molecular FormulaC22H33NO5
Molecular Weight391.51 g/mol
Exact Mass391.24
IUPAC Name4-[[1-(3,4-diethoxyphenyl)-2-methylpropyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCOc1ccc(C(NC(=O)C2CCC(C(=O)O)CC2)C(C)C)cc1OCC
InChIInChI=1S/C22H33NO5/c1-5-27-18-12-11-17(13-19(18)28-6-2)20(14(3)4)23-21(24)15-7-9-16(10-8-15)22(25)26/h11-16,20H,5-10H2,1-4H3,(H,23,24)(H,25,26)
InChIKeyPKYBQWUXFCKXSM-UHFFFAOYSA-N
XLogP4.19
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]piperidine-4-carboxamide
CID 119274977
N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119696392
4-[1-(3-methoxy-4-propoxyphenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672678
N-[1-(4-ethoxy-3-methoxyphenyl)ethyl]cyclobutanecarboxamide
CID 42958517
N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-methylpent-2-enamide
CID 75896022
(3R)-N-[(1R)-1-(3,4-diethoxyphenyl)-2-methylpropyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 34477987
2-[1-(3,4-diethoxyphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119181484
2-amino-N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]pentanamide
CID 119274983
N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]furan-2-carboxamide
CID 51262699
N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-methylbenzamide
CID 46649898
N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-(4-methoxyphenyl)acetamide
CID 46649897
4-[1-(3-ethoxyphenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673043

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3,4-diethoxyphenyl)-2-methylpropyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[1-(3,4-diethoxyphenyl)-2-methylpropyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 120672384) is 4-[[1-(3,4-diethoxyphenyl)-2-methylpropyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-(3,4-diethoxyphenyl)-2-methylpropyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[1-(3,4-diethoxyphenyl)-2-methylpropyl]carbamoyl]cyclohexane-1-carboxylic acid is CCOc1ccc(C(NC(=O)C2CCC(C(=O)O)CC2)C(C)C)cc1OCC.
What is the InChIKey of 4-[[1-(3,4-diethoxyphenyl)-2-methylpropyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is PKYBQWUXFCKXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO5/c1-5-27-18-12-11-17(13-19(18)28-6-2)20(14(3)4)23-21(24)15-7-9-16(10-8-15)22(25)26/h11-16,20H,5-10H2,1-4H3,(H,23,24)(H,25,26).
What are the key properties of 4-[[1-(3,4-diethoxyphenyl)-2-methylpropyl]carbamoyl]cyclohexane-1-carboxylic acid?
4-[[1-(3,4-diethoxyphenyl)-2-methylpropyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 391.51 g/mol, XLogP of 4.19, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3,4-diethoxyphenyl)-2-methylpropyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120672384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).