1-(3H-benzimidazol-5-yl)-4-(4-methylcyclohepta-1,3,5,6-tetraen-1-yl)pent-4-en-1-imine

C20H19N3 — CID 176547958

IUPAC1-(3H-benzimidazol-5-yl)-4-(4-methylcyclohepta-1,3,5,6-tetraen-1-yl)pent-4-en-1-imine
SMILES[H]/N=C(\CCC(=C)C1=CC=C(C)C=C=C1)c1ccc2nc[nH]c2c1
InChIInChI=1S/C20H19N3/c1-14-4-3-5-16(8-6-14)15(2)7-10-18(21)17-9-11-19-20(12-17)23-13-22-19/h4-6,8-9,11-13,21H,2,7,10H2,1H3,(H,22,23)/b21-18+
InChIKeyWLDQTYFEDJGOGT-DYTRJAOYSA-N
MW301.39 g/mol
LogP4.86
Rot. Bonds5

About 1-(3H-benzimidazol-5-yl)-4-(4-methylcyclohepta-1,3,5,6-tetraen-1-yl)pent-4-en-1-imine

1-(3H-benzimidazol-5-yl)-4-(4-methylcyclohepta-1,3,5,6-tetraen-1-yl)pent-4-en-1-imine (PubChem CID 176547958) has the molecular formula C20H19N3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-4-(4-methylcyclohepta-1,3,5,6-tetraen-1-yl)pent-4-en-1-imine.

Molecular Properties

Compound Name1-(3H-benzimidazol-5-yl)-4-(4-methylcyclohepta-1,3,5,6-tetraen-1-yl)pent-4-en-1-imine
PubChem CID176547958
Molecular FormulaC20H19N3
Molecular Weight301.39 g/mol
Exact Mass301.16
IUPAC Name1-(3H-benzimidazol-5-yl)-4-(4-methylcyclohepta-1,3,5,6-tetraen-1-yl)pent-4-en-1-imine
SMILES[H]/N=C(\CCC(=C)C1=CC=C(C)C=C=C1)c1ccc2nc[nH]c2c1
InChIInChI=1S/C20H19N3/c1-14-4-3-5-16(8-6-14)15(2)7-10-18(21)17-9-11-19-20(12-17)23-13-22-19/h4-6,8-9,11-13,21H,2,7,10H2,1H3,(H,22,23)/b21-18+
InChIKeyWLDQTYFEDJGOGT-DYTRJAOYSA-N
XLogP4.86
TPSA52.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(3H-benzimidazol-5-yl)-4-(4-methylcyclohepta-1,3,5,6-tetraen-1-yl)pent-4-en-1-imine?
The IUPAC name of 1-(3H-benzimidazol-5-yl)-4-(4-methylcyclohepta-1,3,5,6-tetraen-1-yl)pent-4-en-1-imine (CID 176547958) is 1-(3H-benzimidazol-5-yl)-4-(4-methylcyclohepta-1,3,5,6-tetraen-1-yl)pent-4-en-1-imine.
What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-4-(4-methylcyclohepta-1,3,5,6-tetraen-1-yl)pent-4-en-1-imine?
The canonical SMILES for 1-(3H-benzimidazol-5-yl)-4-(4-methylcyclohepta-1,3,5,6-tetraen-1-yl)pent-4-en-1-imine is [H]/N=C(\CCC(=C)C1=CC=C(C)C=C=C1)c1ccc2nc[nH]c2c1.
What is the InChIKey of 1-(3H-benzimidazol-5-yl)-4-(4-methylcyclohepta-1,3,5,6-tetraen-1-yl)pent-4-en-1-imine?
The InChIKey is WLDQTYFEDJGOGT-DYTRJAOYSA-N. The full InChI is InChI=1S/C20H19N3/c1-14-4-3-5-16(8-6-14)15(2)7-10-18(21)17-9-11-19-20(12-17)23-13-22-19/h4-6,8-9,11-13,21H,2,7,10H2,1H3,(H,22,23)/b21-18+.
What are the key properties of 1-(3H-benzimidazol-5-yl)-4-(4-methylcyclohepta-1,3,5,6-tetraen-1-yl)pent-4-en-1-imine?
1-(3H-benzimidazol-5-yl)-4-(4-methylcyclohepta-1,3,5,6-tetraen-1-yl)pent-4-en-1-imine has a molecular weight of 301.39 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-benzimidazol-5-yl)-4-(4-methylcyclohepta-1,3,5,6-tetraen-1-yl)pent-4-en-1-imine is sourced from PubChem (CID 176547958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).