N-[(3,4-dimethoxyphenyl)methyl]-1-phenylbenzimidazol-5-amine

C22H21N3O2 — CID 1349681

IUPACN-[(3,4-dimethoxyphenyl)methyl]-1-phenylbenzimidazol-5-amine
SMILESCOc1ccc(CNc2ccc3c(c2)ncn3-c2ccccc2)cc1OC
InChIInChI=1S/C22H21N3O2/c1-26-21-11-8-16(12-22(21)27-2)14-23-17-9-10-20-19(13-17)24-15-25(20)18-6-4-3-5-7-18/h3-13,15,23H,14H2,1-2H3
InChIKeyOOKFRASIHFMNAG-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.65
Rot. Bonds6

About N-[(3,4-dimethoxyphenyl)methyl]-1-phenylbenzimidazol-5-amine

N-[(3,4-dimethoxyphenyl)methyl]-1-phenylbenzimidazol-5-amine (PubChem CID 1349681) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-1-phenylbenzimidazol-5-amine.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-1-phenylbenzimidazol-5-amine
PubChem CID1349681
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-1-phenylbenzimidazol-5-amine
SMILESCOc1ccc(CNc2ccc3c(c2)ncn3-c2ccccc2)cc1OC
InChIInChI=1S/C22H21N3O2/c1-26-21-11-8-16(12-22(21)27-2)14-23-17-9-10-20-19(13-17)24-15-25(20)18-6-4-3-5-7-18/h3-13,15,23H,14H2,1-2H3
InChIKeyOOKFRASIHFMNAG-UHFFFAOYSA-N
XLogP4.65
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[(3,4-dimethoxyphenyl)methyl]-1-phenylbenzimidazol-5-amine?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-1-phenylbenzimidazol-5-amine (CID 1349681) is N-[(3,4-dimethoxyphenyl)methyl]-1-phenylbenzimidazol-5-amine.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-1-phenylbenzimidazol-5-amine?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-1-phenylbenzimidazol-5-amine is COc1ccc(CNc2ccc3c(c2)ncn3-c2ccccc2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-1-phenylbenzimidazol-5-amine?
The InChIKey is OOKFRASIHFMNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-26-21-11-8-16(12-22(21)27-2)14-23-17-9-10-20-19(13-17)24-15-25(20)18-6-4-3-5-7-18/h3-13,15,23H,14H2,1-2H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-1-phenylbenzimidazol-5-amine?
N-[(3,4-dimethoxyphenyl)methyl]-1-phenylbenzimidazol-5-amine has a molecular weight of 359.43 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-1-phenylbenzimidazol-5-amine is sourced from PubChem (CID 1349681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).