1-benzyl-6-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]-2-methylbenzimidazol-4-amine

C22H25N3O — CID 167223926

IUPAC1-benzyl-6-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]-2-methylbenzimidazol-4-amine
SMILESC=C(C)/C(=C(/C)OC)c1cc(N)c2nc(C)n(Cc3ccccc3)c2c1
InChIInChI=1S/C22H25N3O/c1-14(2)21(15(3)26-5)18-11-19(23)22-20(12-18)25(16(4)24-22)13-17-9-7-6-8-10-17/h6-12H,1,13,23H2,2-5H3/b21-15+
InChIKeyVJJYLBYBVBIOQR-RCCKNPSSSA-N
MW347.46 g/mol
LogP4.93
Rot. Bonds5

About 1-benzyl-6-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]-2-methylbenzimidazol-4-amine

1-benzyl-6-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]-2-methylbenzimidazol-4-amine (PubChem CID 167223926) has the molecular formula C22H25N3O and a molecular weight of 347.46 g/mol. Its IUPAC name is 1-benzyl-6-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]-2-methylbenzimidazol-4-amine.

Molecular Properties

Compound Name1-benzyl-6-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]-2-methylbenzimidazol-4-amine
PubChem CID167223926
Molecular FormulaC22H25N3O
Molecular Weight347.46 g/mol
Exact Mass347.20
IUPAC Name1-benzyl-6-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]-2-methylbenzimidazol-4-amine
SMILESC=C(C)/C(=C(/C)OC)c1cc(N)c2nc(C)n(Cc3ccccc3)c2c1
InChIInChI=1S/C22H25N3O/c1-14(2)21(15(3)26-5)18-11-19(23)22-20(12-18)25(16(4)24-22)13-17-9-7-6-8-10-17/h6-12H,1,13,23H2,2-5H3/b21-15+
InChIKeyVJJYLBYBVBIOQR-RCCKNPSSSA-N
XLogP4.93
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]-2-methylbenzimidazol-4-amine?
The IUPAC name of 1-benzyl-6-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]-2-methylbenzimidazol-4-amine (CID 167223926) is 1-benzyl-6-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]-2-methylbenzimidazol-4-amine.
What is the SMILES notation for 1-benzyl-6-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]-2-methylbenzimidazol-4-amine?
The canonical SMILES for 1-benzyl-6-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]-2-methylbenzimidazol-4-amine is C=C(C)/C(=C(/C)OC)c1cc(N)c2nc(C)n(Cc3ccccc3)c2c1.
What is the InChIKey of 1-benzyl-6-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]-2-methylbenzimidazol-4-amine?
The InChIKey is VJJYLBYBVBIOQR-RCCKNPSSSA-N. The full InChI is InChI=1S/C22H25N3O/c1-14(2)21(15(3)26-5)18-11-19(23)22-20(12-18)25(16(4)24-22)13-17-9-7-6-8-10-17/h6-12H,1,13,23H2,2-5H3/b21-15+.
What are the key properties of 1-benzyl-6-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]-2-methylbenzimidazol-4-amine?
1-benzyl-6-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]-2-methylbenzimidazol-4-amine has a molecular weight of 347.46 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]-2-methylbenzimidazol-4-amine is sourced from PubChem (CID 167223926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).