N-[(3-bromophenyl)methyl]-1-(2-piperidin-1-ylethyl)benzimidazol-2-amine

C21H25BrN4 — CID 3741471

IUPACN-[(3-bromophenyl)methyl]-1-(2-piperidin-1-ylethyl)benzimidazol-2-amine
SMILESBrc1cccc(CNc2nc3ccccc3n2CCN2CCCCC2)c1
InChIInChI=1S/C21H25BrN4/c22-18-8-6-7-17(15-18)16-23-21-24-19-9-2-3-10-20(19)26(21)14-13-25-11-4-1-5-12-25/h2-3,6-10,15H,1,4-5,11-14,16H2,(H,23,24)
InChIKeyYEDXXHGOLHEHCV-UHFFFAOYSA-N
MW413.36 g/mol
LogP4.90
Rot. Bonds6

About N-[(3-bromophenyl)methyl]-1-(2-piperidin-1-ylethyl)benzimidazol-2-amine

N-[(3-bromophenyl)methyl]-1-(2-piperidin-1-ylethyl)benzimidazol-2-amine (PubChem CID 3741471) has the molecular formula C21H25BrN4 and a molecular weight of 413.36 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-1-(2-piperidin-1-ylethyl)benzimidazol-2-amine.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-1-(2-piperidin-1-ylethyl)benzimidazol-2-amine
PubChem CID3741471
Molecular FormulaC21H25BrN4
Molecular Weight413.36 g/mol
Exact Mass412.13
IUPAC NameN-[(3-bromophenyl)methyl]-1-(2-piperidin-1-ylethyl)benzimidazol-2-amine
SMILESBrc1cccc(CNc2nc3ccccc3n2CCN2CCCCC2)c1
InChIInChI=1S/C21H25BrN4/c22-18-8-6-7-17(15-18)16-23-21-24-19-9-2-3-10-20(19)26(21)14-13-25-11-4-1-5-12-25/h2-3,6-10,15H,1,4-5,11-14,16H2,(H,23,24)
InChIKeyYEDXXHGOLHEHCV-UHFFFAOYSA-N
XLogP4.90
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Lerisetron
CID 65997
Tecastemizole
CID 123618
2-amino-1-((4-fluorophenyl)methyl)-1H-benzimidazole
CID 3019305
1-Benzyl-1H-benzimidazole
CID 563347
1-Benzyl-2-phenylbenzimidazole
CID 1221687
N-[(1-benzylbenzimidazol-2-yl)methyl]-1-(2-piperidin-1-ylethyl)benzimidazol-2-amine
CID 1043331
1-Benzyl-2-methylbenzimidazole
CID 759305
1-methyl-2-(2-phenylvinyl)-1H-benzimidazole
CID 5708370
2-(2-Bromophenyl)-1H-benzimidazole
CID 97511
2-(3-Bromophenyl)benzimidazole
CID 278822
1,2-dibenzyl-1H-1,3-benzodiazole
CID 1350539
2-Amino-1-benzylbenzimidazole
CID 170742

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-1-(2-piperidin-1-ylethyl)benzimidazol-2-amine?
The IUPAC name of N-[(3-bromophenyl)methyl]-1-(2-piperidin-1-ylethyl)benzimidazol-2-amine (CID 3741471) is N-[(3-bromophenyl)methyl]-1-(2-piperidin-1-ylethyl)benzimidazol-2-amine.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-1-(2-piperidin-1-ylethyl)benzimidazol-2-amine?
The canonical SMILES for N-[(3-bromophenyl)methyl]-1-(2-piperidin-1-ylethyl)benzimidazol-2-amine is Brc1cccc(CNc2nc3ccccc3n2CCN2CCCCC2)c1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-1-(2-piperidin-1-ylethyl)benzimidazol-2-amine?
The InChIKey is YEDXXHGOLHEHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN4/c22-18-8-6-7-17(15-18)16-23-21-24-19-9-2-3-10-20(19)26(21)14-13-25-11-4-1-5-12-25/h2-3,6-10,15H,1,4-5,11-14,16H2,(H,23,24).
What are the key properties of N-[(3-bromophenyl)methyl]-1-(2-piperidin-1-ylethyl)benzimidazol-2-amine?
N-[(3-bromophenyl)methyl]-1-(2-piperidin-1-ylethyl)benzimidazol-2-amine has a molecular weight of 413.36 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-1-(2-piperidin-1-ylethyl)benzimidazol-2-amine is sourced from PubChem (CID 3741471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).