(E)-3-[4-methyl-3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)phenyl]prop-2-enoic acid

C17H18N2O2 — CID 105407649

IUPAC(E)-3-[4-methyl-3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)phenyl]prop-2-enoic acid
SMILESCc1ccc(/C=C/C(=O)O)cc1-n1cnc2c1CCCC2
InChIInChI=1S/C17H18N2O2/c1-12-6-7-13(8-9-17(20)21)10-16(12)19-11-18-14-4-2-3-5-15(14)19/h6-11H,2-5H2,1H3,(H,20,21)/b9-8+
InChIKeyLZEJZNRQFCCTBD-CMDGGOBGSA-N
MW282.34 g/mol
LogP3.16
Rot. Bonds3

About (E)-3-[4-methyl-3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)phenyl]prop-2-enoic acid

(E)-3-[4-methyl-3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)phenyl]prop-2-enoic acid (PubChem CID 105407649) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is (E)-3-[4-methyl-3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-methyl-3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)phenyl]prop-2-enoic acid
PubChem CID105407649
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name(E)-3-[4-methyl-3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)phenyl]prop-2-enoic acid
SMILESCc1ccc(/C=C/C(=O)O)cc1-n1cnc2c1CCCC2
InChIInChI=1S/C17H18N2O2/c1-12-6-7-13(8-9-17(20)21)10-16(12)19-11-18-14-4-2-3-5-15(14)19/h6-11H,2-5H2,1H3,(H,20,21)/b9-8+
InChIKeyLZEJZNRQFCCTBD-CMDGGOBGSA-N
XLogP3.16
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoic acid
CID 54971771
1-[5-(chloromethyl)-2-methylphenyl]-4,5,6,7-tetrahydrobenzimidazole
CID 105405946
3-[4-(azocan-1-yl)-3-methylphenyl]prop-2-enoic acid
CID 76936137
(E)-3-[4-(azepan-1-yl)-3-methylphenyl]prop-2-enoic acid
CID 55039965
3-(3-methyl-4-morpholin-4-ylphenyl)prop-2-enoic acid
CID 76936167
(E)-3-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]prop-2-enoic acid
CID 109375502
(E)-3-(4-acetamido-3-methylphenyl)prop-2-enoic acid
CID 18321824
3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]prop-2-enoic acid
CID 76906542
(E)-3-[3-fluoro-4-(3-methylpyrazol-1-yl)phenyl]prop-2-enoic acid
CID 62491216
5-fluoro-4-methyl-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)aniline
CID 103590887
3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)prop-2-enoic acid
CID 57367649
3-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoic acid
CID 76936194

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-methyl-3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-methyl-3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)phenyl]prop-2-enoic acid (CID 105407649) is (E)-3-[4-methyl-3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-methyl-3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-methyl-3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)phenyl]prop-2-enoic acid is Cc1ccc(/C=C/C(=O)O)cc1-n1cnc2c1CCCC2.
What is the InChIKey of (E)-3-[4-methyl-3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)phenyl]prop-2-enoic acid?
The InChIKey is LZEJZNRQFCCTBD-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-12-6-7-13(8-9-17(20)21)10-16(12)19-11-18-14-4-2-3-5-15(14)19/h6-11H,2-5H2,1H3,(H,20,21)/b9-8+.
What are the key properties of (E)-3-[4-methyl-3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)phenyl]prop-2-enoic acid?
(E)-3-[4-methyl-3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)phenyl]prop-2-enoic acid has a molecular weight of 282.34 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-methyl-3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 105407649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).