1-[(4-bromophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]benzimidazol-2-amine

C27H29BrN4 — CID 12891519

IUPAC1-[(4-bromophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]benzimidazol-2-amine
SMILESBrc1ccc(Cn2c(NC3CCN(CCc4ccccc4)CC3)nc3ccccc32)cc1
InChIInChI=1S/C27H29BrN4/c28-23-12-10-22(11-13-23)20-32-26-9-5-4-8-25(26)30-27(32)29-24-15-18-31(19-16-24)17-14-21-6-2-1-3-7-21/h1-13,24H,14-20H2,(H,29,30)
InChIKeyWCOBFGJLRUNGSJ-UHFFFAOYSA-N
MW489.46 g/mol
LogP5.97
Rot. Bonds7

About 1-[(4-bromophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]benzimidazol-2-amine

1-[(4-bromophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]benzimidazol-2-amine (PubChem CID 12891519) has the molecular formula C27H29BrN4 and a molecular weight of 489.46 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]benzimidazol-2-amine.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]benzimidazol-2-amine
PubChem CID12891519
Molecular FormulaC27H29BrN4
Molecular Weight489.46 g/mol
Exact Mass488.16
IUPAC Name1-[(4-bromophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]benzimidazol-2-amine
SMILESBrc1ccc(Cn2c(NC3CCN(CCc4ccccc4)CC3)nc3ccccc32)cc1
InChIInChI=1S/C27H29BrN4/c28-23-12-10-22(11-13-23)20-32-26-9-5-4-8-25(26)30-27(32)29-24-15-18-31(19-16-24)17-14-21-6-2-1-3-7-21/h1-13,24H,14-20H2,(H,29,30)
InChIKeyWCOBFGJLRUNGSJ-UHFFFAOYSA-N
XLogP5.97
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.46
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]benzimidazol-2-amine?
The IUPAC name of 1-[(4-bromophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]benzimidazol-2-amine (CID 12891519) is 1-[(4-bromophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]benzimidazol-2-amine.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]benzimidazol-2-amine?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]benzimidazol-2-amine is Brc1ccc(Cn2c(NC3CCN(CCc4ccccc4)CC3)nc3ccccc32)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]benzimidazol-2-amine?
The InChIKey is WCOBFGJLRUNGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrN4/c28-23-12-10-22(11-13-23)20-32-26-9-5-4-8-25(26)30-27(32)29-24-15-18-31(19-16-24)17-14-21-6-2-1-3-7-21/h1-13,24H,14-20H2,(H,29,30).
What are the key properties of 1-[(4-bromophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]benzimidazol-2-amine?
1-[(4-bromophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]benzimidazol-2-amine has a molecular weight of 489.46 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]benzimidazol-2-amine is sourced from PubChem (CID 12891519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).