N-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-1-ethyl-2-methylbenzimidazole-5-carboxamide

C18H20N4O — CID 9016945

IUPACN-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
SMILESCCn1c(C)nc2cc(C(=O)N/N=C3/C[C@@H]4C=CC[C@@H]34)ccc21
InChIInChI=1S/C18H20N4O/c1-3-22-11(2)19-16-10-13(7-8-17(16)22)18(23)21-20-15-9-12-5-4-6-14(12)15/h4-5,7-8,10,12,14H,3,6,9H2,1-2H3,(H,21,23)/b20-15-/t12-,14+/m0/s1
InChIKeyDKFXDXDGSLXSJS-VJJRLMPCSA-N
MW308.38 g/mol
LogP3.05
Rot. Bonds3

About N-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-1-ethyl-2-methylbenzimidazole-5-carboxamide

N-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-1-ethyl-2-methylbenzimidazole-5-carboxamide (PubChem CID 9016945) has the molecular formula C18H20N4O and a molecular weight of 308.38 g/mol. Its IUPAC name is N-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-1-ethyl-2-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
PubChem CID9016945
Molecular FormulaC18H20N4O
Molecular Weight308.38 g/mol
Exact Mass308.16
IUPAC NameN-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
SMILESCCn1c(C)nc2cc(C(=O)N/N=C3/C[C@@H]4C=CC[C@@H]34)ccc21
InChIInChI=1S/C18H20N4O/c1-3-22-11(2)19-16-10-13(7-8-17(16)22)18(23)21-20-15-9-12-5-4-6-14(12)15/h4-5,7-8,10,12,14H,3,6,9H2,1-2H3,(H,21,23)/b20-15-/t12-,14+/m0/s1
InChIKeyDKFXDXDGSLXSJS-VJJRLMPCSA-N
XLogP3.05
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)hydrazinylidene]piperidine-1-carboxylate
CID 9016927
N-(3,4-dihydro-2H-naphthalen-1-ylideneamino)-1-ethyl-2-methylbenzimidazole-5-carboxamide
CID 3889458
1-ethyl-2-methyl-N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]benzimidazole-5-carboxamide
CID 9016916
1-ethyl-2-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzimidazole-5-carboxamide
CID 4680774
N-[(E)-1-(4-chlorophenyl)ethylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
CID 46803691
1-ethyl-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-methylbenzimidazole-5-carboxamide
CID 136721256
4-[(Z)-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)hydrazinylidene]methyl]benzoic acid
CID 6085667
cyclopropyl-(1-ethyl-2-methylbenzimidazol-5-yl)methanone
CID 82494804
1-ethyl-N-[(2-hydroxyphenyl)methylideneamino]-2-methylbenzimidazole-5-carboxamide
CID 2641917
N-[(Z)-1-(3,4-difluorophenyl)ethylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
CID 9016818
1-ethyl-N-[(4-methoxyphenyl)methylideneamino]-2-methylbenzimidazole-5-carboxamide
CID 2323425
N-[(4-acetamidophenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
CID 2368148

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-1-ethyl-2-methylbenzimidazole-5-carboxamide?
The IUPAC name of N-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-1-ethyl-2-methylbenzimidazole-5-carboxamide (CID 9016945) is N-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-1-ethyl-2-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-1-ethyl-2-methylbenzimidazole-5-carboxamide?
The canonical SMILES for N-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-1-ethyl-2-methylbenzimidazole-5-carboxamide is CCn1c(C)nc2cc(C(=O)N/N=C3/C[C@@H]4C=CC[C@@H]34)ccc21.
What is the InChIKey of N-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-1-ethyl-2-methylbenzimidazole-5-carboxamide?
The InChIKey is DKFXDXDGSLXSJS-VJJRLMPCSA-N. The full InChI is InChI=1S/C18H20N4O/c1-3-22-11(2)19-16-10-13(7-8-17(16)22)18(23)21-20-15-9-12-5-4-6-14(12)15/h4-5,7-8,10,12,14H,3,6,9H2,1-2H3,(H,21,23)/b20-15-/t12-,14+/m0/s1.
What are the key properties of N-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-1-ethyl-2-methylbenzimidazole-5-carboxamide?
N-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-1-ethyl-2-methylbenzimidazole-5-carboxamide has a molecular weight of 308.38 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-1-ethyl-2-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 9016945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).