1-(4-methoxyphenyl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]benzimidazol-5-amine

C27H31N5O — CID 66794145

IUPAC1-(4-methoxyphenyl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]benzimidazol-5-amine
SMILESCOc1ccc(-n2cnc3cc(NCc4ccc(CN5CCN(C)CC5)cc4)ccc32)cc1
InChIInChI=1S/C27H31N5O/c1-30-13-15-31(16-14-30)19-22-5-3-21(4-6-22)18-28-23-7-12-27-26(17-23)29-20-32(27)24-8-10-25(33-2)11-9-24/h3-12,17,20,28H,13-16,18-19H2,1-2H3
InChIKeyDZWCFPPLSDCFPY-UHFFFAOYSA-N
MW441.58 g/mol
LogP4.39
Rot. Bonds7

About 1-(4-methoxyphenyl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]benzimidazol-5-amine

1-(4-methoxyphenyl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]benzimidazol-5-amine (PubChem CID 66794145) has the molecular formula C27H31N5O and a molecular weight of 441.58 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]benzimidazol-5-amine.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]benzimidazol-5-amine
PubChem CID66794145
Molecular FormulaC27H31N5O
Molecular Weight441.58 g/mol
Exact Mass441.25
IUPAC Name1-(4-methoxyphenyl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]benzimidazol-5-amine
SMILESCOc1ccc(-n2cnc3cc(NCc4ccc(CN5CCN(C)CC5)cc4)ccc32)cc1
InChIInChI=1S/C27H31N5O/c1-30-13-15-31(16-14-30)19-22-5-3-21(4-6-22)18-28-23-7-12-27-26(17-23)29-20-32(27)24-8-10-25(33-2)11-9-24/h3-12,17,20,28H,13-16,18-19H2,1-2H3
InChIKeyDZWCFPPLSDCFPY-UHFFFAOYSA-N
XLogP4.39
TPSA45.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-methoxyphenyl)methyl]-1-(4-methylphenyl)benzimidazol-5-amine
CID 2881374
1-(4-methoxyphenyl)-N-[(4-propan-2-ylphenyl)methyl]benzimidazol-5-amine;hydrochloride
CID 127020969
N-[(4-methoxyphenyl)methyl]-1-(4-phosphanylcyclohexa-1,5-dien-1-yl)benzimidazol-5-amine
CID 71165539
1-(4-ethylphenyl)-N-[(4-propan-2-ylphenyl)methyl]benzimidazol-5-amine
CID 66793952
1-(4-tert-butylphenyl)-N-[(4-propan-2-ylphenyl)methyl]benzimidazol-5-amine
CID 66794060
N-[[4-(dimethylamino)phenyl]methyl]-1-phenylbenzimidazol-5-amine
CID 3562537
2-[2-methoxy-5-[[(1-phenylbenzimidazol-5-yl)amino]methyl]phenoxy]ethanol
CID 166631175
6-[(4-methoxyphenyl)methylamino]-3-methyl-1,3-benzoxazol-2-one
CID 22433803
4-[(4-fluoropiperidin-1-yl)methyl]-N-[(4-methoxyphenyl)methyl]aniline
CID 170160185
4-[5-[3-(4-methylpiperazin-1-yl)propoxy]benzimidazol-1-yl]aniline
CID 130424581
[4-(benzimidazol-1-yl)phenyl]-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 24620150
4-[1-(4-methoxyphenyl)benzimidazol-5-yl]morpholine
CID 164852088

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]benzimidazol-5-amine?
The IUPAC name of 1-(4-methoxyphenyl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]benzimidazol-5-amine (CID 66794145) is 1-(4-methoxyphenyl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]benzimidazol-5-amine.
What is the SMILES notation for 1-(4-methoxyphenyl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]benzimidazol-5-amine?
The canonical SMILES for 1-(4-methoxyphenyl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]benzimidazol-5-amine is COc1ccc(-n2cnc3cc(NCc4ccc(CN5CCN(C)CC5)cc4)ccc32)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]benzimidazol-5-amine?
The InChIKey is DZWCFPPLSDCFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O/c1-30-13-15-31(16-14-30)19-22-5-3-21(4-6-22)18-28-23-7-12-27-26(17-23)29-20-32(27)24-8-10-25(33-2)11-9-24/h3-12,17,20,28H,13-16,18-19H2,1-2H3.
What are the key properties of 1-(4-methoxyphenyl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]benzimidazol-5-amine?
1-(4-methoxyphenyl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]benzimidazol-5-amine has a molecular weight of 441.58 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]benzimidazol-5-amine is sourced from PubChem (CID 66794145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).