(Z)-2-(1H-benzimidazol-2-yl)-3-[2-butoxy-4-(diethylamino)phenyl]prop-2-enenitrile

C24H28N4O — CID 18527077

IUPAC(Z)-2-(1H-benzimidazol-2-yl)-3-[2-butoxy-4-(diethylamino)phenyl]prop-2-enenitrile
SMILESCCCCOc1cc(N(CC)CC)ccc1/C=C(/C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C24H28N4O/c1-4-7-14-29-23-16-20(28(5-2)6-3)13-12-18(23)15-19(17-25)24-26-21-10-8-9-11-22(21)27-24/h8-13,15-16H,4-7,14H2,1-3H3,(H,26,27)/b19-15-
InChIKeyPVVUTKIJROXBQZ-CYVLTUHYSA-N
MW388.52 g/mol
LogP5.65
Rot. Bonds9

About (Z)-2-(1H-benzimidazol-2-yl)-3-[2-butoxy-4-(diethylamino)phenyl]prop-2-enenitrile

(Z)-2-(1H-benzimidazol-2-yl)-3-[2-butoxy-4-(diethylamino)phenyl]prop-2-enenitrile (PubChem CID 18527077) has the molecular formula C24H28N4O and a molecular weight of 388.52 g/mol. Its IUPAC name is (Z)-2-(1H-benzimidazol-2-yl)-3-[2-butoxy-4-(diethylamino)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1H-benzimidazol-2-yl)-3-[2-butoxy-4-(diethylamino)phenyl]prop-2-enenitrile
PubChem CID18527077
Molecular FormulaC24H28N4O
Molecular Weight388.52 g/mol
Exact Mass388.23
IUPAC Name(Z)-2-(1H-benzimidazol-2-yl)-3-[2-butoxy-4-(diethylamino)phenyl]prop-2-enenitrile
SMILESCCCCOc1cc(N(CC)CC)ccc1/C=C(/C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C24H28N4O/c1-4-7-14-29-23-16-20(28(5-2)6-3)13-12-18(23)15-19(17-25)24-26-21-10-8-9-11-22(21)27-24/h8-13,15-16H,4-7,14H2,1-3H3,(H,26,27)/b19-15-
InChIKeyPVVUTKIJROXBQZ-CYVLTUHYSA-N
XLogP5.65
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.52
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(1H-benzimidazol-2-yl)-3-(2-butoxyphenyl)prop-2-enenitrile
CID 5291806
2-(1H-benzimidazol-2-yl)-3-[4-(diethylamino)-2-propan-2-yloxyphenyl]prop-2-enenitrile
CID 2850763
(Z)-2-(1H-benzimidazol-2-yl)-3-(2,4-dipropoxyphenyl)prop-2-enenitrile
CID 74766132
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-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 2969073
3-[4-(diethylamino)-2-prop-2-enoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 3528704
(Z)-2-(1H-benzimidazol-2-yl)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enenitrile
CID 74766378
(E)-2-(1H-benzimidazol-2-yl)-3-[4-[ethyl(2-hydroxyethyl)amino]phenyl]prop-2-enenitrile
CID 118732156
(E)-2-(1H-benzimidazol-2-yl)-3-[5-chloro-2-[2-(4-methylphenoxy)ethoxy]phenyl]prop-2-enenitrile
CID 50870506
2-(1H-benzimidazol-2-yl)-3-[2,4-di(propan-2-yloxy)phenyl]prop-2-enenitrile
CID 2966921
2-(1H-benzimidazol-2-yl)-3-[5-(diethylamino)furan-2-yl]prop-2-enenitrile
CID 3152523
4-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-bromo-5-methoxyphenoxy]butanenitrile
CID 71950514

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-[2-butoxy-4-(diethylamino)phenyl]prop-2-enenitrile?
The IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-[2-butoxy-4-(diethylamino)phenyl]prop-2-enenitrile (CID 18527077) is (Z)-2-(1H-benzimidazol-2-yl)-3-[2-butoxy-4-(diethylamino)phenyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(1H-benzimidazol-2-yl)-3-[2-butoxy-4-(diethylamino)phenyl]prop-2-enenitrile?
The canonical SMILES for (Z)-2-(1H-benzimidazol-2-yl)-3-[2-butoxy-4-(diethylamino)phenyl]prop-2-enenitrile is CCCCOc1cc(N(CC)CC)ccc1/C=C(/C#N)c1nc2ccccc2[nH]1.
What is the InChIKey of (Z)-2-(1H-benzimidazol-2-yl)-3-[2-butoxy-4-(diethylamino)phenyl]prop-2-enenitrile?
The InChIKey is PVVUTKIJROXBQZ-CYVLTUHYSA-N. The full InChI is InChI=1S/C24H28N4O/c1-4-7-14-29-23-16-20(28(5-2)6-3)13-12-18(23)15-19(17-25)24-26-21-10-8-9-11-22(21)27-24/h8-13,15-16H,4-7,14H2,1-3H3,(H,26,27)/b19-15-.
What are the key properties of (Z)-2-(1H-benzimidazol-2-yl)-3-[2-butoxy-4-(diethylamino)phenyl]prop-2-enenitrile?
(Z)-2-(1H-benzimidazol-2-yl)-3-[2-butoxy-4-(diethylamino)phenyl]prop-2-enenitrile has a molecular weight of 388.52 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1H-benzimidazol-2-yl)-3-[2-butoxy-4-(diethylamino)phenyl]prop-2-enenitrile is sourced from PubChem (CID 18527077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).