4-[[4-methyl-2-(3-methylbutoxy)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid

C21H31NO4 — CID 120674274

IUPAC4-[[4-methyl-2-(3-methylbutoxy)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(CNC(=O)C2CCC(C(=O)O)CC2)c(OCCC(C)C)c1
InChIInChI=1S/C21H31NO4/c1-14(2)10-11-26-19-12-15(3)4-5-18(19)13-22-20(23)16-6-8-17(9-7-16)21(24)25/h4-5,12,14,16-17H,6-11,13H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyHHPAXBIDOPTGDQ-UHFFFAOYSA-N
MW361.48 g/mol
LogP3.93
Rot. Bonds8

About 4-[[4-methyl-2-(3-methylbutoxy)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid

4-[[4-methyl-2-(3-methylbutoxy)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 120674274) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is 4-[[4-methyl-2-(3-methylbutoxy)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-methyl-2-(3-methylbutoxy)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID120674274
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Name4-[[4-methyl-2-(3-methylbutoxy)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(CNC(=O)C2CCC(C(=O)O)CC2)c(OCCC(C)C)c1
InChIInChI=1S/C21H31NO4/c1-14(2)10-11-26-19-12-15(3)4-5-18(19)13-22-20(23)16-6-8-17(9-7-16)21(24)25/h4-5,12,14,16-17H,6-11,13H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyHHPAXBIDOPTGDQ-UHFFFAOYSA-N
XLogP3.93
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-methyl-2-(4-methylpentoxy)phenyl]methyl]piperidine-4-carboxamide
CID 119339713
4-[[2-(2-methoxyethoxy)-4-methylphenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122005941
1-[[2-(3-methoxypropoxy)-4-methylphenyl]methylcarbamoyl]piperidine-4-carboxylic acid
CID 122005892
4-[[2-(2-ethoxyethoxy)-4-methylphenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122005886
N-[[4-methyl-2-(4-methylpentan-2-yloxy)phenyl]methyl]piperidine-4-carboxamide
CID 119339701
(2S,4S)-N-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120637313
4-[(2-methoxy-4-methylphenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122006275
2-amino-N-[[4-methyl-2-(4-methylpentoxy)phenyl]methyl]acetamide;hydrochloride
CID 119339710
trans-(1R,2R)-2-[(2-ethoxy-4-methylphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 129402486
4-[(4-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63784141
2-amino-N-[[4-methyl-2-(4-methylpentoxy)phenyl]methyl]-2-(oxan-4-yl)acetamide;hydrochloride
CID 120795659
N-[[2-(2-ethoxyethoxy)-4-methylphenyl]methyl]piperidine-3-carboxamide
CID 119339437

Frequently Asked Questions

What is the IUPAC name of 4-[[4-methyl-2-(3-methylbutoxy)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[4-methyl-2-(3-methylbutoxy)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid (CID 120674274) is 4-[[4-methyl-2-(3-methylbutoxy)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[4-methyl-2-(3-methylbutoxy)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[4-methyl-2-(3-methylbutoxy)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid is Cc1ccc(CNC(=O)C2CCC(C(=O)O)CC2)c(OCCC(C)C)c1.
What is the InChIKey of 4-[[4-methyl-2-(3-methylbutoxy)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is HHPAXBIDOPTGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO4/c1-14(2)10-11-26-19-12-15(3)4-5-18(19)13-22-20(23)16-6-8-17(9-7-16)21(24)25/h4-5,12,14,16-17H,6-11,13H2,1-3H3,(H,22,23)(H,24,25).
What are the key properties of 4-[[4-methyl-2-(3-methylbutoxy)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid?
4-[[4-methyl-2-(3-methylbutoxy)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 361.48 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-methyl-2-(3-methylbutoxy)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120674274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).