3-[4-(diethylamino)-2-methoxyphenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile

C22H24N4O2 — CID 2969073

IUPAC3-[4-(diethylamino)-2-methoxyphenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
SMILESCCN(CC)c1ccc(C=C(C#N)c2nc3ccc(OC)cc3[nH]2)c(OC)c1
InChIInChI=1S/C22H24N4O2/c1-5-26(6-2)17-8-7-15(21(12-17)28-4)11-16(14-23)22-24-19-10-9-18(27-3)13-20(19)25-22/h7-13H,5-6H2,1-4H3,(H,24,25)
InChIKeyPQVCHBPKVIASFH-UHFFFAOYSA-N
MW376.46 g/mol
LogP4.49
Rot. Bonds7

About 3-[4-(diethylamino)-2-methoxyphenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile

3-[4-(diethylamino)-2-methoxyphenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile (PubChem CID 2969073) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 3-[4-(diethylamino)-2-methoxyphenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[4-(diethylamino)-2-methoxyphenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
PubChem CID2969073
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name3-[4-(diethylamino)-2-methoxyphenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
SMILESCCN(CC)c1ccc(C=C(C#N)c2nc3ccc(OC)cc3[nH]2)c(OC)c1
InChIInChI=1S/C22H24N4O2/c1-5-26(6-2)17-8-7-15(21(12-17)28-4)11-16(14-23)22-24-19-10-9-18(27-3)13-20(19)25-22/h7-13H,5-6H2,1-4H3,(H,24,25)
InChIKeyPQVCHBPKVIASFH-UHFFFAOYSA-N
XLogP4.49
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-(1H-benzimidazol-2-yl)-3-[2-butoxy-4-(diethylamino)phenyl]prop-2-enenitrile
CID 18527077
3-[4-(diethylamino)-2-prop-2-enoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 3528704
2-(1H-benzimidazol-2-yl)-3-[4-(diethylamino)-2-propan-2-yloxyphenyl]prop-2-enenitrile
CID 2850763
(Z)-3-(2-bromo-4,5-dimethoxyphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126395813
(Z)-3-(4-bromophenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126395590
(E)-3-[4-(diethylamino)phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile chloride
CID 21208552
(E)-3-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 17272411
2-(1H-benzimidazol-2-yl)-3-[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]prop-2-enenitrile
CID 2852534
3-[4-(diethylamino)-2-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 3945611
3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 2972503
(Z)-3-(3-chlorophenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126398296
(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride
CID 163326720

Frequently Asked Questions

What is the IUPAC name of 3-[4-(diethylamino)-2-methoxyphenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile?
The IUPAC name of 3-[4-(diethylamino)-2-methoxyphenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile (CID 2969073) is 3-[4-(diethylamino)-2-methoxyphenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[4-(diethylamino)-2-methoxyphenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile?
The canonical SMILES for 3-[4-(diethylamino)-2-methoxyphenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile is CCN(CC)c1ccc(C=C(C#N)c2nc3ccc(OC)cc3[nH]2)c(OC)c1.
What is the InChIKey of 3-[4-(diethylamino)-2-methoxyphenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile?
The InChIKey is PQVCHBPKVIASFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-5-26(6-2)17-8-7-15(21(12-17)28-4)11-16(14-23)22-24-19-10-9-18(27-3)13-20(19)25-22/h7-13H,5-6H2,1-4H3,(H,24,25).
What are the key properties of 3-[4-(diethylamino)-2-methoxyphenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile?
3-[4-(diethylamino)-2-methoxyphenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 376.46 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(diethylamino)-2-methoxyphenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 2969073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).