(E)-3-(3H-benzimidazol-5-yl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide

C16H18N4O2 — CID 178189817

IUPAC(E)-3-(3H-benzimidazol-5-yl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
SMILESCCOCCCNC(=O)/C(C#N)=C/c1ccc2nc[nH]c2c1
InChIInChI=1S/C16H18N4O2/c1-2-22-7-3-6-18-16(21)13(10-17)8-12-4-5-14-15(9-12)20-11-19-14/h4-5,8-9,11H,2-3,6-7H2,1H3,(H,18,21)(H,19,20)/b13-8+
InChIKeyTWHQJCPAQSKGHU-MDWZMJQESA-N
MW298.35 g/mol
LogP2.01
Rot. Bonds7

About (E)-3-(3H-benzimidazol-5-yl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide

(E)-3-(3H-benzimidazol-5-yl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide (PubChem CID 178189817) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is (E)-3-(3H-benzimidazol-5-yl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3H-benzimidazol-5-yl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
PubChem CID178189817
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name(E)-3-(3H-benzimidazol-5-yl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
SMILESCCOCCCNC(=O)/C(C#N)=C/c1ccc2nc[nH]c2c1
InChIInChI=1S/C16H18N4O2/c1-2-22-7-3-6-18-16(21)13(10-17)8-12-4-5-14-15(9-12)20-11-19-14/h4-5,8-9,11H,2-3,6-7H2,1H3,(H,18,21)(H,19,20)/b13-8+
InChIKeyTWHQJCPAQSKGHU-MDWZMJQESA-N
XLogP2.01
TPSA90.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(3-ethoxypropyl)prop-2-enamide
CID 7911889
(Z)-2-cyano-N-(3-ethoxypropyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 2424677
(E)-2-cyano-N-(3-ethoxypropyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 35746272
(E)-3-(4-acetamidophenyl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
CID 7481121
(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-ethoxypropyl)prop-2-enamide
CID 18283669
2-cyano-N-(3-ethoxypropyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide
CID 3960178
(E)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-ethoxypropyl)prop-2-enamide
CID 7911900
(E)-2-cyano-3-[6-(dipropylamino)naphthalen-2-yl]-N-(3-ethoxypropyl)prop-2-enamide
CID 174362098
(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-propylprop-2-enamide
CID 108820379
(E)-2-cyano-N-(3-ethoxypropyl)-3-quinoxalin-2-ylprop-2-enamide
CID 9353270
(Z)-2-cyano-N-(3-ethoxypropyl)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide
CID 52555364
(E)-2-cyano-N-(3-ethoxypropyl)-3-(2-fluorophenyl)prop-2-enamide
CID 2424258

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3H-benzimidazol-5-yl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide?
The IUPAC name of (E)-3-(3H-benzimidazol-5-yl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide (CID 178189817) is (E)-3-(3H-benzimidazol-5-yl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3H-benzimidazol-5-yl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3H-benzimidazol-5-yl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide is CCOCCCNC(=O)/C(C#N)=C/c1ccc2nc[nH]c2c1.
What is the InChIKey of (E)-3-(3H-benzimidazol-5-yl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide?
The InChIKey is TWHQJCPAQSKGHU-MDWZMJQESA-N. The full InChI is InChI=1S/C16H18N4O2/c1-2-22-7-3-6-18-16(21)13(10-17)8-12-4-5-14-15(9-12)20-11-19-14/h4-5,8-9,11H,2-3,6-7H2,1H3,(H,18,21)(H,19,20)/b13-8+.
What are the key properties of (E)-3-(3H-benzimidazol-5-yl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide?
(E)-3-(3H-benzimidazol-5-yl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide has a molecular weight of 298.35 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3H-benzimidazol-5-yl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide is sourced from PubChem (CID 178189817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).