(E)-3-[5-(1-methylpiperidin-4-yl)-1H-imidazol-2-yl]prop-2-enoic acid

C12H17N3O2 — CID 116881017

IUPAC(E)-3-[5-(1-methylpiperidin-4-yl)-1H-imidazol-2-yl]prop-2-enoic acid
SMILESCN1CCC(c2cnc(/C=C/C(=O)O)[nH]2)CC1
InChIInChI=1S/C12H17N3O2/c1-15-6-4-9(5-7-15)10-8-13-11(14-10)2-3-12(16)17/h2-3,8-9H,4-7H2,1H3,(H,13,14)(H,16,17)/b3-2+
InChIKeyUNIJMBYQLRSMQM-NSCUHMNNSA-N
MW235.29 g/mol
LogP1.32
Rot. Bonds3

About (E)-3-[5-(1-methylpiperidin-4-yl)-1H-imidazol-2-yl]prop-2-enoic acid

(E)-3-[5-(1-methylpiperidin-4-yl)-1H-imidazol-2-yl]prop-2-enoic acid (PubChem CID 116881017) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is (E)-3-[5-(1-methylpiperidin-4-yl)-1H-imidazol-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(1-methylpiperidin-4-yl)-1H-imidazol-2-yl]prop-2-enoic acid
PubChem CID116881017
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name(E)-3-[5-(1-methylpiperidin-4-yl)-1H-imidazol-2-yl]prop-2-enoic acid
SMILESCN1CCC(c2cnc(/C=C/C(=O)O)[nH]2)CC1
InChIInChI=1S/C12H17N3O2/c1-15-6-4-9(5-7-15)10-8-13-11(14-10)2-3-12(16)17/h2-3,8-9H,4-7H2,1H3,(H,13,14)(H,16,17)/b3-2+
InChIKeyUNIJMBYQLRSMQM-NSCUHMNNSA-N
XLogP1.32
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethane;1-methyl-4-(2-methyl-1H-imidazol-5-yl)piperidine
CID 144594096
3-[5-(1-methylpiperidin-4-yl)-1H-imidazol-2-yl]propan-1-amine
CID 116876953
(E)-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]prop-2-enoic acid
CID 116880951
1-methyl-4-[2-(piperidin-3-ylmethyl)-1H-imidazol-5-yl]piperidine
CID 116877683
5-(1-methylpiperidin-4-yl)pyrazine-2-carboxylic acid
CID 123578184
(Z)-3-(1-methylpyrrolidin-3-yl)prop-2-enoic acid
CID 117266106
N-methyl-1-[1-[5-(1-methylpiperidin-4-yl)-1H-imidazol-2-yl]cyclopropyl]methanamine
CID 116882213
(E)-3-[2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82425056
4-[5-(1-methylpyrrolidin-3-yl)-1H-imidazol-2-yl]cyclohexan-1-one
CID 116881329
2-[(3R)-1-methylpyrrolidin-3-yl]-1H-imidazole-5-carboxamide
CID 140910040
2-amino-3-[5-(1-methylpiperidin-3-yl)-1H-imidazol-2-yl]propanoic acid
CID 116881783
(E)-3-(5-pyridin-4-yl-1H-imidazol-2-yl)prop-2-enoic acid
CID 116881005

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(1-methylpiperidin-4-yl)-1H-imidazol-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(1-methylpiperidin-4-yl)-1H-imidazol-2-yl]prop-2-enoic acid (CID 116881017) is (E)-3-[5-(1-methylpiperidin-4-yl)-1H-imidazol-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(1-methylpiperidin-4-yl)-1H-imidazol-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(1-methylpiperidin-4-yl)-1H-imidazol-2-yl]prop-2-enoic acid is CN1CCC(c2cnc(/C=C/C(=O)O)[nH]2)CC1.
What is the InChIKey of (E)-3-[5-(1-methylpiperidin-4-yl)-1H-imidazol-2-yl]prop-2-enoic acid?
The InChIKey is UNIJMBYQLRSMQM-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-15-6-4-9(5-7-15)10-8-13-11(14-10)2-3-12(16)17/h2-3,8-9H,4-7H2,1H3,(H,13,14)(H,16,17)/b3-2+.
What are the key properties of (E)-3-[5-(1-methylpiperidin-4-yl)-1H-imidazol-2-yl]prop-2-enoic acid?
(E)-3-[5-(1-methylpiperidin-4-yl)-1H-imidazol-2-yl]prop-2-enoic acid has a molecular weight of 235.29 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(1-methylpiperidin-4-yl)-1H-imidazol-2-yl]prop-2-enoic acid is sourced from PubChem (CID 116881017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).