(Z)-2-(1-ethylbenzimidazol-2-yl)-3-(3-methoxy-2-propoxyphenyl)prop-2-enenitrile

C22H23N3O2 — CID 110535041

IUPAC(Z)-2-(1-ethylbenzimidazol-2-yl)-3-(3-methoxy-2-propoxyphenyl)prop-2-enenitrile
SMILESCCCOc1c(/C=C(/C#N)c2nc3ccccc3n2CC)cccc1OC
InChIInChI=1S/C22H23N3O2/c1-4-13-27-21-16(9-8-12-20(21)26-3)14-17(15-23)22-24-18-10-6-7-11-19(18)25(22)5-2/h6-12,14H,4-5,13H2,1-3H3/b17-14-
InChIKeyMTACEFCFOSSWGM-VKAVYKQESA-N
MW361.45 g/mol
LogP4.92
Rot. Bonds7

About (Z)-2-(1-ethylbenzimidazol-2-yl)-3-(3-methoxy-2-propoxyphenyl)prop-2-enenitrile

(Z)-2-(1-ethylbenzimidazol-2-yl)-3-(3-methoxy-2-propoxyphenyl)prop-2-enenitrile (PubChem CID 110535041) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is (Z)-2-(1-ethylbenzimidazol-2-yl)-3-(3-methoxy-2-propoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1-ethylbenzimidazol-2-yl)-3-(3-methoxy-2-propoxyphenyl)prop-2-enenitrile
PubChem CID110535041
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name(Z)-2-(1-ethylbenzimidazol-2-yl)-3-(3-methoxy-2-propoxyphenyl)prop-2-enenitrile
SMILESCCCOc1c(/C=C(/C#N)c2nc3ccccc3n2CC)cccc1OC
InChIInChI=1S/C22H23N3O2/c1-4-13-27-21-16(9-8-12-20(21)26-3)14-17(15-23)22-24-18-10-6-7-11-19(18)25(22)5-2/h6-12,14H,4-5,13H2,1-3H3/b17-14-
InChIKeyMTACEFCFOSSWGM-VKAVYKQESA-N
XLogP4.92
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(3,5-dichloro-4-propoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile
CID 110532437
(Z)-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile
CID 110530405
(Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile
CID 110533603
(Z)-2-(1-ethylbenzimidazol-2-yl)-3-(4-pentoxyphenyl)prop-2-enenitrile
CID 110535164
2-(1-ethylbenzimidazol-2-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile
CID 2893371
(Z)-3-(3-ethoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile
CID 110537772
(Z)-2-(1-methylbenzimidazol-2-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 110535919
2-(1-methylbenzimidazol-2-yl)-3-(2-phenylmethoxyphenyl)prop-2-enenitrile
CID 4811336
(Z)-2-(1-methylbenzimidazol-2-yl)-3-[2-(2-methylpropoxy)phenyl]prop-2-enenitrile
CID 110537048
(Z)-3-(3-chloro-4-propan-2-yloxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile
CID 110534696
(Z)-3-(3-bromo-4-propoxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 110532716
(Z)-3-(4-ethoxy-3-methoxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 20834718

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1-ethylbenzimidazol-2-yl)-3-(3-methoxy-2-propoxyphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(1-ethylbenzimidazol-2-yl)-3-(3-methoxy-2-propoxyphenyl)prop-2-enenitrile (CID 110535041) is (Z)-2-(1-ethylbenzimidazol-2-yl)-3-(3-methoxy-2-propoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(1-ethylbenzimidazol-2-yl)-3-(3-methoxy-2-propoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(1-ethylbenzimidazol-2-yl)-3-(3-methoxy-2-propoxyphenyl)prop-2-enenitrile is CCCOc1c(/C=C(/C#N)c2nc3ccccc3n2CC)cccc1OC.
What is the InChIKey of (Z)-2-(1-ethylbenzimidazol-2-yl)-3-(3-methoxy-2-propoxyphenyl)prop-2-enenitrile?
The InChIKey is MTACEFCFOSSWGM-VKAVYKQESA-N. The full InChI is InChI=1S/C22H23N3O2/c1-4-13-27-21-16(9-8-12-20(21)26-3)14-17(15-23)22-24-18-10-6-7-11-19(18)25(22)5-2/h6-12,14H,4-5,13H2,1-3H3/b17-14-.
What are the key properties of (Z)-2-(1-ethylbenzimidazol-2-yl)-3-(3-methoxy-2-propoxyphenyl)prop-2-enenitrile?
(Z)-2-(1-ethylbenzimidazol-2-yl)-3-(3-methoxy-2-propoxyphenyl)prop-2-enenitrile has a molecular weight of 361.45 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1-ethylbenzimidazol-2-yl)-3-(3-methoxy-2-propoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 110535041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).