(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide

C20H19N5O — CID 108850863

IUPAC(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide
SMILESCCc1cccc(C)c1NC(=O)/C(C#N)=C\Nc1ccc2nc[nH]c2c1
InChIInChI=1S/C20H19N5O/c1-3-14-6-4-5-13(2)19(14)25-20(26)15(10-21)11-22-16-7-8-17-18(9-16)24-12-23-17/h4-9,11-12,22H,3H2,1-2H3,(H,23,24)(H,25,26)/b15-11-
InChIKeyTUMZUWMBRHWQEM-PTNGSMBKSA-N
MW345.41 g/mol
LogP3.89
Rot. Bonds5

About (Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide

(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide (PubChem CID 108850863) has the molecular formula C20H19N5O and a molecular weight of 345.41 g/mol. Its IUPAC name is (Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide
PubChem CID108850863
Molecular FormulaC20H19N5O
Molecular Weight345.41 g/mol
Exact Mass345.16
IUPAC Name(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide
SMILESCCc1cccc(C)c1NC(=O)/C(C#N)=C\Nc1ccc2nc[nH]c2c1
InChIInChI=1S/C20H19N5O/c1-3-14-6-4-5-13(2)19(14)25-20(26)15(10-21)11-22-16-7-8-17-18(9-16)24-12-23-17/h4-9,11-12,22H,3H2,1-2H3,(H,23,24)(H,25,26)/b15-11-
InChIKeyTUMZUWMBRHWQEM-PTNGSMBKSA-N
XLogP3.89
TPSA93.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[(Z)-2-cyano-3-(2-ethyl-6-methylanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108850959
(Z)-3-(3-bromoanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 108850867
(Z)-3-(3H-benzimidazol-5-ylamino)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 108823736
(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-propylprop-2-enamide
CID 108820379
(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide
CID 108843034
(Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-(4-sulfamoylanilino)prop-2-enamide
CID 108850704
(Z)-2-cyano-3-[4-(dimethylamino)anilino]-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 108850848
(Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-[3-(trifluoromethyl)anilino]prop-2-enamide
CID 108850662
(Z)-3-(4-butylanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 108850667
(Z)-3-(4-bromo-3-methylanilino)-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
CID 108849446
methyl (E)-3-(3H-benzimidazol-5-ylamino)-2-cyanoprop-2-enoate
CID 14245676
(Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-[(5-methyl-1,2-oxazol-3-yl)amino]prop-2-enamide
CID 108850811

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide (CID 108850863) is (Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide is CCc1cccc(C)c1NC(=O)/C(C#N)=C\Nc1ccc2nc[nH]c2c1.
What is the InChIKey of (Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide?
The InChIKey is TUMZUWMBRHWQEM-PTNGSMBKSA-N. The full InChI is InChI=1S/C20H19N5O/c1-3-14-6-4-5-13(2)19(14)25-20(26)15(10-21)11-22-16-7-8-17-18(9-16)24-12-23-17/h4-9,11-12,22H,3H2,1-2H3,(H,23,24)(H,25,26)/b15-11-.
What are the key properties of (Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide?
(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide has a molecular weight of 345.41 g/mol, XLogP of 3.89, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide is sourced from PubChem (CID 108850863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).