4-[[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]amino]cyclohexane-1-carboxylic acid

C19H23N3O3 — CID 122024960

IUPAC4-[[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]amino]cyclohexane-1-carboxylic acid
SMILESC=CCN(Cc1cccc(C#N)c1)C(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C19H23N3O3/c1-2-10-22(13-15-5-3-4-14(11-15)12-20)19(25)21-17-8-6-16(7-9-17)18(23)24/h2-5,11,16-17H,1,6-10,13H2,(H,21,25)(H,23,24)
InChIKeySPVXIOCJAQNRCY-UHFFFAOYSA-N
MW341.41 g/mol
LogP2.90
Rot. Bonds6

About 4-[[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]amino]cyclohexane-1-carboxylic acid

4-[[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 122024960) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 4-[[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID122024960
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name4-[[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]amino]cyclohexane-1-carboxylic acid
SMILESC=CCN(Cc1cccc(C#N)c1)C(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C19H23N3O3/c1-2-10-22(13-15-5-3-4-14(11-15)12-20)19(25)21-17-8-6-16(7-9-17)18(23)24/h2-5,11,16-17H,1,6-10,13H2,(H,21,25)(H,23,24)
InChIKeySPVXIOCJAQNRCY-UHFFFAOYSA-N
XLogP2.90
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-cyanophenyl)methyl]-3-[(1R,2R)-2-methoxycyclohexyl]-1-prop-2-enylurea
CID 96565805
4-[[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]amino]butanoic acid
CID 122021400
4-[[(4-cyanophenyl)methyl-propylcarbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122025120
1-[(3-cyanophenyl)methyl]-3-(2-methoxyethyl)-1-prop-2-enylurea
CID 47471765
1-[(3-cyanophenyl)methyl]-3-(2,3-dihydro-1H-inden-5-ylmethyl)-1-prop-2-enylurea
CID 86864386
benzyl 4-[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]piperidine-1-carboxylate
CID 60599748
1-[(3-cyanophenyl)methyl]-3-[2-(dimethylamino)pyrimidin-5-yl]-1-prop-2-enylurea
CID 84589469
4-[[benzyl(cyclobutylmethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122025029
4-[[benzyl(2,2-difluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122024359
4-(1-cyanocyclopropyl)-N-[(3-cyanophenyl)methyl]-N-prop-2-enylbenzamide
CID 122135391
3-[(3-cyanophenyl)methyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111424158
4-[[3-[(3-cyanophenyl)methoxy]phenyl]methylamino]cyclohexane-1-carboxylic acid
CID 120509737

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]amino]cyclohexane-1-carboxylic acid (CID 122024960) is 4-[[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]amino]cyclohexane-1-carboxylic acid is C=CCN(Cc1cccc(C#N)c1)C(=O)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is SPVXIOCJAQNRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-2-10-22(13-15-5-3-4-14(11-15)12-20)19(25)21-17-8-6-16(7-9-17)18(23)24/h2-5,11,16-17H,1,6-10,13H2,(H,21,25)(H,23,24).
What are the key properties of 4-[[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]amino]cyclohexane-1-carboxylic acid?
4-[[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 341.41 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122024960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).