(E)-3-[4-[[2-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid

C22H23N3O2 — CID 110166541

IUPAC(E)-3-[4-[[2-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(CN2CCCCC2c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C22H23N3O2/c26-21(27)13-12-16-8-10-17(11-9-16)15-25-14-4-3-7-20(25)22-23-18-5-1-2-6-19(18)24-22/h1-2,5-6,8-13,20H,3-4,7,14-15H2,(H,23,24)(H,26,27)/b13-12+
InChIKeyADRDWLHSMMFZTR-OUKQBFOZSA-N
MW361.45 g/mol
LogP4.39
Rot. Bonds5

About (E)-3-[4-[[2-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid

(E)-3-[4-[[2-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid (PubChem CID 110166541) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is (E)-3-[4-[[2-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[2-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid
PubChem CID110166541
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name(E)-3-[4-[[2-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(CN2CCCCC2c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C22H23N3O2/c26-21(27)13-12-16-8-10-17(11-9-16)15-25-14-4-3-7-20(25)22-23-18-5-1-2-6-19(18)24-22/h1-2,5-6,8-13,20H,3-4,7,14-15H2,(H,23,24)(H,26,27)/b13-12+
InChIKeyADRDWLHSMMFZTR-OUKQBFOZSA-N
XLogP4.39
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 54.39
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

2-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-2-yl]-1H-benzimidazole
CID 56897456
(E)-3-[4-[[2-(hydroxymethyl)azepan-1-yl]methyl]phenyl]prop-2-enoic acid
CID 116637205
[3-(1H-benzimidazol-2-yl)-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-cyclopentylmethanone
CID 44783549
[5-[[2-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-2-ethoxyphenyl]methanol
CID 74233620
2-[[(2S)-2-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-1H-quinolin-4-one
CID 97138643
(E)-3-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 109375335
2-[1-[(3-methylimidazol-4-yl)methyl]piperidin-2-yl]-1H-benzimidazole
CID 77079706
4-[[(2S)-2-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-1,3-thiazole
CID 99958850
4-[[2-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-1,3-thiazole
CID 77097504
1-[4-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]-2-phenylethanone
CID 95807216
1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 95807203
7-[[(2S)-2-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 125165240

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[2-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[2-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid (CID 110166541) is (E)-3-[4-[[2-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[2-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[2-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(CN2CCCCC2c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of (E)-3-[4-[[2-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid?
The InChIKey is ADRDWLHSMMFZTR-OUKQBFOZSA-N. The full InChI is InChI=1S/C22H23N3O2/c26-21(27)13-12-16-8-10-17(11-9-16)15-25-14-4-3-7-20(25)22-23-18-5-1-2-6-19(18)24-22/h1-2,5-6,8-13,20H,3-4,7,14-15H2,(H,23,24)(H,26,27)/b13-12+.
What are the key properties of (E)-3-[4-[[2-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[[2-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid has a molecular weight of 361.45 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[2-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 110166541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).