(E)-2-(1H-benzimidazol-2-yl)-3-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]prop-2-enenitrile

C22H21N5O2 — CID 5286784

IUPAC(E)-2-(1H-benzimidazol-2-yl)-3-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]prop-2-enenitrile
SMILESCC1CCN(c2ccc(/C=C(\C#N)c3nc4ccccc4[nH]3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H21N5O2/c1-15-8-10-26(11-9-15)20-7-6-16(13-21(20)27(28)29)12-17(14-23)22-24-18-4-2-3-5-19(18)25-22/h2-7,12-13,15H,8-11H2,1H3,(H,24,25)/b17-12+
InChIKeyLAJYTFMCMKGYEA-SFQUDFHCSA-N
MW387.44 g/mol
LogP4.77
Rot. Bonds4

About (E)-2-(1H-benzimidazol-2-yl)-3-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]prop-2-enenitrile

(E)-2-(1H-benzimidazol-2-yl)-3-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]prop-2-enenitrile (PubChem CID 5286784) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-3-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1H-benzimidazol-2-yl)-3-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]prop-2-enenitrile
PubChem CID5286784
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name(E)-2-(1H-benzimidazol-2-yl)-3-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]prop-2-enenitrile
SMILESCC1CCN(c2ccc(/C=C(\C#N)c3nc4ccccc4[nH]3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H21N5O2/c1-15-8-10-26(11-9-15)20-7-6-16(13-21(20)27(28)29)12-17(14-23)22-24-18-4-2-3-5-19(18)25-22/h2-7,12-13,15H,8-11H2,1H3,(H,24,25)/b17-12+
InChIKeyLAJYTFMCMKGYEA-SFQUDFHCSA-N
XLogP4.77
TPSA98.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 54.77
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-2-(1H-benzimidazol-2-yl)-3-(3-nitro-4-piperidin-1-ylphenyl)prop-2-enenitrile
CID 6010230
2-(1H-benzimidazol-2-yl)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enenitrile
CID 4202878
(E)-2-(1H-benzimidazol-2-yl)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enenitrile
CID 5286536
(E)-2-(1H-benzimidazol-2-yl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile
CID 5291587
(E)-2-(1H-benzimidazol-2-yl)-3-(2,3-dichloro-4-nitrophenyl)prop-2-enenitrile
CID 5336090
[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone
CID 33115586
(Z)-2-(1H-benzimidazol-2-yl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile
CID 78785860
2-(1H-benzimidazol-2-yl)-3-(4-methylphenyl)prop-2-enenitrile
CID 2789977
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)prop-2-enenitrile
CID 110530972
3-(4-hydroxy-3-nitrophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135544459
3-(4-bromo-3-nitrophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 3961258
2-(1H-benzimidazol-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enenitrile
CID 2858074

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]prop-2-enenitrile?
The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]prop-2-enenitrile (CID 5286784) is (E)-2-(1H-benzimidazol-2-yl)-3-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1H-benzimidazol-2-yl)-3-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-3-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]prop-2-enenitrile is CC1CCN(c2ccc(/C=C(\C#N)c3nc4ccccc4[nH]3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of (E)-2-(1H-benzimidazol-2-yl)-3-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]prop-2-enenitrile?
The InChIKey is LAJYTFMCMKGYEA-SFQUDFHCSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-15-8-10-26(11-9-15)20-7-6-16(13-21(20)27(28)29)12-17(14-23)22-24-18-4-2-3-5-19(18)25-22/h2-7,12-13,15H,8-11H2,1H3,(H,24,25)/b17-12+.
What are the key properties of (E)-2-(1H-benzimidazol-2-yl)-3-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]prop-2-enenitrile?
(E)-2-(1H-benzimidazol-2-yl)-3-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]prop-2-enenitrile has a molecular weight of 387.44 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1H-benzimidazol-2-yl)-3-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]prop-2-enenitrile is sourced from PubChem (CID 5286784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).