(2E)-N-(2-methoxyanilino)-1H-benzimidazole-2-carboximidoyl cyanide

C16H13N5O — CID 135548549

IUPAC(2E)-N-(2-methoxyanilino)-1H-benzimidazole-2-carboximidoyl cyanide
SMILESCOc1ccccc1N/N=C(\C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H13N5O/c1-22-15-9-5-4-8-13(15)20-21-14(10-17)16-18-11-6-2-3-7-12(11)19-16/h2-9,20H,1H3,(H,18,19)/b21-14+
InChIKeyFMYBNEYQDPVLIX-KGENOOAVSA-N
MW291.31 g/mol
LogP2.91
Rot. Bonds4

About (2E)-N-(2-methoxyanilino)-1H-benzimidazole-2-carboximidoyl cyanide

(2E)-N-(2-methoxyanilino)-1H-benzimidazole-2-carboximidoyl cyanide (PubChem CID 135548549) has the molecular formula C16H13N5O and a molecular weight of 291.31 g/mol. Its IUPAC name is (2E)-N-(2-methoxyanilino)-1H-benzimidazole-2-carboximidoyl cyanide.

Molecular Properties

Compound Name(2E)-N-(2-methoxyanilino)-1H-benzimidazole-2-carboximidoyl cyanide
PubChem CID135548549
Molecular FormulaC16H13N5O
Molecular Weight291.31 g/mol
Exact Mass291.11
IUPAC Name(2E)-N-(2-methoxyanilino)-1H-benzimidazole-2-carboximidoyl cyanide
SMILESCOc1ccccc1N/N=C(\C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H13N5O/c1-22-15-9-5-4-8-13(15)20-21-14(10-17)16-18-11-6-2-3-7-12(11)19-16/h2-9,20H,1H3,(H,18,19)/b21-14+
InChIKeyFMYBNEYQDPVLIX-KGENOOAVSA-N
XLogP2.91
TPSA86.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxyanilino)-4-oxo-3H-quinazoline-2-carboximidoyl cyanide
CID 135445811
N-(2-chloroanilino)-1H-benzimidazole-2-carboximidoyl cyanide
CID 3576719
(2E)-N-(2-fluoroanilino)-1H-benzimidazole-2-carboximidoyl cyanide
CID 135851014
(2Z)-N-(4-hydroxyanilino)-1H-benzimidazole-2-carboximidoyl cyanide
CID 136822653
(2E)-N-(2-methoxyanilino)-1,3-benzothiazole-2-carboximidoyl cyanide
CID 6109208
4-[2-[1H-benzimidazol-2-yl(cyano)methylidene]hydrazinyl]benzoic acid
CID 4094799
(2E)-N-(3-fluoroanilino)-1H-benzimidazole-2-carboximidoyl cyanide
CID 135576853
ethyl 4-[(2Z)-2-[1H-benzimidazol-2-yl(cyano)methylidene]hydrazinyl]benzoate
CID 135555016
(2E)-N-[(4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-yl)amino]-1H-benzimidazole-2-carboximidoyl cyanide
CID 139226688
N-[bis(1H-benzimidazol-2-yl)methylideneamino]-4-methoxyaniline
CID 135921055
4-[3-(1H-benzimidazol-2-yl)-3-oxoprop-1-enyl]-N-(2-methoxyphenyl)benzamide
CID 174993787
2-(1H-benzimidazol-2-yl)-3-(3-methoxyanilino)prop-2-enenitrile
CID 3839843

Frequently Asked Questions

What is the IUPAC name of (2E)-N-(2-methoxyanilino)-1H-benzimidazole-2-carboximidoyl cyanide?
The IUPAC name of (2E)-N-(2-methoxyanilino)-1H-benzimidazole-2-carboximidoyl cyanide (CID 135548549) is (2E)-N-(2-methoxyanilino)-1H-benzimidazole-2-carboximidoyl cyanide.
What is the SMILES notation for (2E)-N-(2-methoxyanilino)-1H-benzimidazole-2-carboximidoyl cyanide?
The canonical SMILES for (2E)-N-(2-methoxyanilino)-1H-benzimidazole-2-carboximidoyl cyanide is COc1ccccc1N/N=C(\C#N)c1nc2ccccc2[nH]1.
What is the InChIKey of (2E)-N-(2-methoxyanilino)-1H-benzimidazole-2-carboximidoyl cyanide?
The InChIKey is FMYBNEYQDPVLIX-KGENOOAVSA-N. The full InChI is InChI=1S/C16H13N5O/c1-22-15-9-5-4-8-13(15)20-21-14(10-17)16-18-11-6-2-3-7-12(11)19-16/h2-9,20H,1H3,(H,18,19)/b21-14+.
What are the key properties of (2E)-N-(2-methoxyanilino)-1H-benzimidazole-2-carboximidoyl cyanide?
(2E)-N-(2-methoxyanilino)-1H-benzimidazole-2-carboximidoyl cyanide has a molecular weight of 291.31 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-(2-methoxyanilino)-1H-benzimidazole-2-carboximidoyl cyanide is sourced from PubChem (CID 135548549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).