4-[[(4-cyanophenyl)methyl-propylcarbamoyl]amino]cyclohexane-1-carboxylic acid

C19H25N3O3 — CID 122025120

IUPAC4-[[(4-cyanophenyl)methyl-propylcarbamoyl]amino]cyclohexane-1-carboxylic acid
SMILESCCCN(Cc1ccc(C#N)cc1)C(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C19H25N3O3/c1-2-11-22(13-15-5-3-14(12-20)4-6-15)19(25)21-17-9-7-16(8-10-17)18(23)24/h3-6,16-17H,2,7-11,13H2,1H3,(H,21,25)(H,23,24)
InChIKeyFIRHJVNYFANQFC-UHFFFAOYSA-N
MW343.43 g/mol
LogP3.12
Rot. Bonds6

About 4-[[(4-cyanophenyl)methyl-propylcarbamoyl]amino]cyclohexane-1-carboxylic acid

4-[[(4-cyanophenyl)methyl-propylcarbamoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 122025120) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is 4-[[(4-cyanophenyl)methyl-propylcarbamoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(4-cyanophenyl)methyl-propylcarbamoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID122025120
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name4-[[(4-cyanophenyl)methyl-propylcarbamoyl]amino]cyclohexane-1-carboxylic acid
SMILESCCCN(Cc1ccc(C#N)cc1)C(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C19H25N3O3/c1-2-11-22(13-15-5-3-14(12-20)4-6-15)19(25)21-17-9-7-16(8-10-17)18(23)24/h3-6,16-17H,2,7-11,13H2,1H3,(H,21,25)(H,23,24)
InChIKeyFIRHJVNYFANQFC-UHFFFAOYSA-N
XLogP3.12
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122024960
4-[[cyclopropylmethyl-[(4-hydroxyphenyl)methyl]carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122023364
N-[(4-cyanophenyl)methyl]-3-oxo-N-propylbutanamide
CID 54876667
N-[(4-cyanophenyl)methyl]-N-propylpiperidine-3-carboxamide
CID 60945973
4-[[butyl-[(2-chlorophenyl)methyl]carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122024885
1-benzyl-3-[1-(2-methylpropyl)piperidin-4-yl]-1-propylurea
CID 87003316
4-[[cyclohexylmethyl(propyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122025047
4-[[benzyl(cyclobutylmethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122025029
4-[[benzyl(2,2-difluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122024359
1-amino-N-[(4-cyanophenyl)methyl]-N-propylcyclopropane-1-carboxamide
CID 65466399
2-amino-N-[(4-cyanophenyl)methyl]-2-methyl-N-propylbutanamide
CID 79805228
N-[(4-cyanophenyl)methyl]-N-propylbut-2-enamide
CID 112725777

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-cyanophenyl)methyl-propylcarbamoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(4-cyanophenyl)methyl-propylcarbamoyl]amino]cyclohexane-1-carboxylic acid (CID 122025120) is 4-[[(4-cyanophenyl)methyl-propylcarbamoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(4-cyanophenyl)methyl-propylcarbamoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(4-cyanophenyl)methyl-propylcarbamoyl]amino]cyclohexane-1-carboxylic acid is CCCN(Cc1ccc(C#N)cc1)C(=O)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[(4-cyanophenyl)methyl-propylcarbamoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is FIRHJVNYFANQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-2-11-22(13-15-5-3-14(12-20)4-6-15)19(25)21-17-9-7-16(8-10-17)18(23)24/h3-6,16-17H,2,7-11,13H2,1H3,(H,21,25)(H,23,24).
What are the key properties of 4-[[(4-cyanophenyl)methyl-propylcarbamoyl]amino]cyclohexane-1-carboxylic acid?
4-[[(4-cyanophenyl)methyl-propylcarbamoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 343.43 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-cyanophenyl)methyl-propylcarbamoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122025120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).