1-[(3-cyclohexylimidazol-4-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid

C19H29N3O2 — CID 72931140

IUPAC1-[(3-cyclohexylimidazol-4-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid
SMILESC=CCC1(C(=O)O)CCCN(Cc2cncn2C2CCCCC2)C1
InChIInChI=1S/C19H29N3O2/c1-2-9-19(18(23)24)10-6-11-21(14-19)13-17-12-20-15-22(17)16-7-4-3-5-8-16/h2,12,15-16H,1,3-11,13-14H2,(H,23,24)
InChIKeyHNVDTNRQMFZKEE-UHFFFAOYSA-N
MW331.46 g/mol
LogP3.63
Rot. Bonds6

About 1-[(3-cyclohexylimidazol-4-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid

1-[(3-cyclohexylimidazol-4-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid (PubChem CID 72931140) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-[(3-cyclohexylimidazol-4-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-cyclohexylimidazol-4-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid
PubChem CID72931140
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name1-[(3-cyclohexylimidazol-4-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid
SMILESC=CCC1(C(=O)O)CCCN(Cc2cncn2C2CCCCC2)C1
InChIInChI=1S/C19H29N3O2/c1-2-9-19(18(23)24)10-6-11-21(14-19)13-17-12-20-15-22(17)16-7-4-3-5-8-16/h2,12,15-16H,1,3-11,13-14H2,(H,23,24)
InChIKeyHNVDTNRQMFZKEE-UHFFFAOYSA-N
XLogP3.63
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-cyclopentylimidazol-4-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid
CID 72879340
(3R)-1-(1H-imidazol-5-ylmethyl)-3-prop-2-enylpiperidine-3-carboxylic acid
CID 97123144
1-[(3-cyclohexylimidazol-4-yl)methyl]-3-phenylpyrrolidin-3-ol
CID 91840279
1-[(3-cyclopropylimidazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 66142293
1-[(3-ethylimidazol-4-yl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 66134971
(3S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid
CID 97136190
(3R)-1-[(5-methylthiophen-2-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid
CID 97141674
(3R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid
CID 97137305
1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid
CID 72899060
(3R,4S)-3-benzyl-1-[(3-cyclohexylimidazol-4-yl)methyl]-3-(hydroxymethyl)piperidin-4-ol
CID 134702520
1-(1,3-benzodioxol-5-ylmethyl)-3-prop-2-enylpiperidine-3-carboxylic acid
CID 72922657
(3S)-1-(1,3-benzodioxol-5-ylmethyl)-3-prop-2-enylpiperidine-3-carboxylic acid
CID 97148072

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyclohexylimidazol-4-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[(3-cyclohexylimidazol-4-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid (CID 72931140) is 1-[(3-cyclohexylimidazol-4-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-cyclohexylimidazol-4-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-cyclohexylimidazol-4-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid is C=CCC1(C(=O)O)CCCN(Cc2cncn2C2CCCCC2)C1.
What is the InChIKey of 1-[(3-cyclohexylimidazol-4-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid?
The InChIKey is HNVDTNRQMFZKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-2-9-19(18(23)24)10-6-11-21(14-19)13-17-12-20-15-22(17)16-7-4-3-5-8-16/h2,12,15-16H,1,3-11,13-14H2,(H,23,24).
What are the key properties of 1-[(3-cyclohexylimidazol-4-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid?
1-[(3-cyclohexylimidazol-4-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid has a molecular weight of 331.46 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyclohexylimidazol-4-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid is sourced from PubChem (CID 72931140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).