1-(4-methoxyphenyl)-N-[(4-propan-2-ylphenyl)methyl]benzimidazol-5-amine;hydrochloride

C24H26ClN3O — CID 127020969

IUPAC1-(4-methoxyphenyl)-N-[(4-propan-2-ylphenyl)methyl]benzimidazol-5-amine;hydrochloride
SMILESCOc1ccc(-n2cnc3cc(NCc4ccc(C(C)C)cc4)ccc32)cc1.Cl
InChIInChI=1S/C24H25N3O.ClH/c1-17(2)19-6-4-18(5-7-19)15-25-20-8-13-24-23(14-20)26-16-27(24)21-9-11-22(28-3)12-10-21;/h4-14,16-17,25H,15H2,1-3H3;1H
InChIKeyYGSYVDRCHMVRDW-UHFFFAOYSA-N
MW407.95 g/mol
LogP6.19
Rot. Bonds6

About 1-(4-methoxyphenyl)-N-[(4-propan-2-ylphenyl)methyl]benzimidazol-5-amine;hydrochloride

1-(4-methoxyphenyl)-N-[(4-propan-2-ylphenyl)methyl]benzimidazol-5-amine;hydrochloride (PubChem CID 127020969) has the molecular formula C24H26ClN3O and a molecular weight of 407.95 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-N-[(4-propan-2-ylphenyl)methyl]benzimidazol-5-amine;hydrochloride.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-N-[(4-propan-2-ylphenyl)methyl]benzimidazol-5-amine;hydrochloride
PubChem CID127020969
Molecular FormulaC24H26ClN3O
Molecular Weight407.95 g/mol
Exact Mass407.18
IUPAC Name1-(4-methoxyphenyl)-N-[(4-propan-2-ylphenyl)methyl]benzimidazol-5-amine;hydrochloride
SMILESCOc1ccc(-n2cnc3cc(NCc4ccc(C(C)C)cc4)ccc32)cc1.Cl
InChIInChI=1S/C24H25N3O.ClH/c1-17(2)19-6-4-18(5-7-19)15-25-20-8-13-24-23(14-20)26-16-27(24)21-9-11-22(28-3)12-10-21;/h4-14,16-17,25H,15H2,1-3H3;1H
InChIKeyYGSYVDRCHMVRDW-UHFFFAOYSA-N
XLogP6.19
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.95
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_bim(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-N-[(4-propan-2-ylphenyl)methyl]benzimidazol-5-amine;hydrochloride?
The IUPAC name of 1-(4-methoxyphenyl)-N-[(4-propan-2-ylphenyl)methyl]benzimidazol-5-amine;hydrochloride (CID 127020969) is 1-(4-methoxyphenyl)-N-[(4-propan-2-ylphenyl)methyl]benzimidazol-5-amine;hydrochloride.
What is the SMILES notation for 1-(4-methoxyphenyl)-N-[(4-propan-2-ylphenyl)methyl]benzimidazol-5-amine;hydrochloride?
The canonical SMILES for 1-(4-methoxyphenyl)-N-[(4-propan-2-ylphenyl)methyl]benzimidazol-5-amine;hydrochloride is COc1ccc(-n2cnc3cc(NCc4ccc(C(C)C)cc4)ccc32)cc1.Cl.
What is the InChIKey of 1-(4-methoxyphenyl)-N-[(4-propan-2-ylphenyl)methyl]benzimidazol-5-amine;hydrochloride?
The InChIKey is YGSYVDRCHMVRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O.ClH/c1-17(2)19-6-4-18(5-7-19)15-25-20-8-13-24-23(14-20)26-16-27(24)21-9-11-22(28-3)12-10-21;/h4-14,16-17,25H,15H2,1-3H3;1H.
What are the key properties of 1-(4-methoxyphenyl)-N-[(4-propan-2-ylphenyl)methyl]benzimidazol-5-amine;hydrochloride?
1-(4-methoxyphenyl)-N-[(4-propan-2-ylphenyl)methyl]benzimidazol-5-amine;hydrochloride has a molecular weight of 407.95 g/mol, XLogP of 6.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-N-[(4-propan-2-ylphenyl)methyl]benzimidazol-5-amine;hydrochloride is sourced from PubChem (CID 127020969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).