4-[(2-propan-2-yl-6-prop-2-enylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid

C20H28N2O3 — CID 122091259

IUPAC4-[(2-propan-2-yl-6-prop-2-enylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESC=CCc1cccc(C(C)C)c1NC(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C20H28N2O3/c1-4-6-14-7-5-8-17(13(2)3)18(14)22-20(25)21-16-11-9-15(10-12-16)19(23)24/h4-5,7-8,13,15-16H,1,6,9-12H2,2-3H3,(H,23,24)(H2,21,22,25)
InChIKeyXHWROEOGSQXBEW-UHFFFAOYSA-N
MW344.46 g/mol
LogP4.30
Rot. Bonds6

About 4-[(2-propan-2-yl-6-prop-2-enylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid

4-[(2-propan-2-yl-6-prop-2-enylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122091259) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is 4-[(2-propan-2-yl-6-prop-2-enylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-propan-2-yl-6-prop-2-enylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122091259
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name4-[(2-propan-2-yl-6-prop-2-enylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESC=CCc1cccc(C(C)C)c1NC(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C20H28N2O3/c1-4-6-14-7-5-8-17(13(2)3)18(14)22-20(25)21-16-11-9-15(10-12-16)19(23)24/h4-5,7-8,13,15-16H,1,6,9-12H2,2-3H3,(H,23,24)(H2,21,22,25)
InChIKeyXHWROEOGSQXBEW-UHFFFAOYSA-N
XLogP4.30
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,4R)-2-cyclopropyloxan-4-yl]-3-(2-propan-2-yl-6-prop-2-enylphenyl)urea
CID 124623277
1-(2-propan-2-yl-6-prop-2-enylphenyl)-3-[(6R)-4,5,6,7-tetrahydro-1H-indazol-6-yl]urea
CID 124733221
1-(4-cyclohexylcyclohexyl)-3-[2,6-di(propan-2-yl)phenyl]urea
CID 19935038
4-[(4-bromo-2-propan-2-ylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122088195
1-(1-benzylpiperidin-4-yl)-3-[2,6-di(propan-2-yl)phenyl]urea
CID 42695642
4-[(2,6-dimethyl-4-propan-2-ylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122088510
cis-(1R,3S)-3-[(2-ethyl-6-methylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106323996
(3S)-3-[(3R)-oxolan-3-yl]-N-(2-propan-2-yl-6-prop-2-enylphenyl)pyrrolidine-1-carboxamide
CID 124886358
4-[(2-methyl-6-propan-2-ylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120672180
4-[[3-(difluoromethyl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122078754
1-N-cyclopropyl-1-N'-[2,6-di(propan-2-yl)phenyl]cyclopropane-1,1-dicarboxamide
CID 108970749
4-[(2,3-difluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61209411

Frequently Asked Questions

What is the IUPAC name of 4-[(2-propan-2-yl-6-prop-2-enylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2-propan-2-yl-6-prop-2-enylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid (CID 122091259) is 4-[(2-propan-2-yl-6-prop-2-enylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2-propan-2-yl-6-prop-2-enylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2-propan-2-yl-6-prop-2-enylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid is C=CCc1cccc(C(C)C)c1NC(=O)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(2-propan-2-yl-6-prop-2-enylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is XHWROEOGSQXBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-4-6-14-7-5-8-17(13(2)3)18(14)22-20(25)21-16-11-9-15(10-12-16)19(23)24/h4-5,7-8,13,15-16H,1,6,9-12H2,2-3H3,(H,23,24)(H2,21,22,25).
What are the key properties of 4-[(2-propan-2-yl-6-prop-2-enylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid?
4-[(2-propan-2-yl-6-prop-2-enylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 344.46 g/mol, XLogP of 4.30, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-propan-2-yl-6-prop-2-enylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122091259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).