2-[1-[1-[(3-bromophenyl)methyl]piperidin-4-yl]benzimidazol-2-yl]-N-ethylethanamine

C23H29BrN4 — CID 144722295

IUPAC2-[1-[1-[(3-bromophenyl)methyl]piperidin-4-yl]benzimidazol-2-yl]-N-ethylethanamine
SMILESCCNCCc1nc2ccccc2n1C1CCN(Cc2cccc(Br)c2)CC1
InChIInChI=1S/C23H29BrN4/c1-2-25-13-10-23-26-21-8-3-4-9-22(21)28(23)20-11-14-27(15-12-20)17-18-6-5-7-19(24)16-18/h3-9,16,20,25H,2,10-15,17H2,1H3
InChIKeyPEHNRIYTUNOGOP-UHFFFAOYSA-N
MW441.42 g/mol
LogP4.79
Rot. Bonds7

About 2-[1-[1-[(3-bromophenyl)methyl]piperidin-4-yl]benzimidazol-2-yl]-N-ethylethanamine

2-[1-[1-[(3-bromophenyl)methyl]piperidin-4-yl]benzimidazol-2-yl]-N-ethylethanamine (PubChem CID 144722295) has the molecular formula C23H29BrN4 and a molecular weight of 441.42 g/mol. Its IUPAC name is 2-[1-[1-[(3-bromophenyl)methyl]piperidin-4-yl]benzimidazol-2-yl]-N-ethylethanamine.

Molecular Properties

Compound Name2-[1-[1-[(3-bromophenyl)methyl]piperidin-4-yl]benzimidazol-2-yl]-N-ethylethanamine
PubChem CID144722295
Molecular FormulaC23H29BrN4
Molecular Weight441.42 g/mol
Exact Mass440.16
IUPAC Name2-[1-[1-[(3-bromophenyl)methyl]piperidin-4-yl]benzimidazol-2-yl]-N-ethylethanamine
SMILESCCNCCc1nc2ccccc2n1C1CCN(Cc2cccc(Br)c2)CC1
InChIInChI=1S/C23H29BrN4/c1-2-25-13-10-23-26-21-8-3-4-9-22(21)28(23)20-11-14-27(15-12-20)17-18-6-5-7-19(24)16-18/h3-9,16,20,25H,2,10-15,17H2,1H3
InChIKeyPEHNRIYTUNOGOP-UHFFFAOYSA-N
XLogP4.79
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.42
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[(3-bromophenyl)methyl]piperidin-4-yl]benzimidazol-2-yl]-N-ethylethanamine?
The IUPAC name of 2-[1-[1-[(3-bromophenyl)methyl]piperidin-4-yl]benzimidazol-2-yl]-N-ethylethanamine (CID 144722295) is 2-[1-[1-[(3-bromophenyl)methyl]piperidin-4-yl]benzimidazol-2-yl]-N-ethylethanamine.
What is the SMILES notation for 2-[1-[1-[(3-bromophenyl)methyl]piperidin-4-yl]benzimidazol-2-yl]-N-ethylethanamine?
The canonical SMILES for 2-[1-[1-[(3-bromophenyl)methyl]piperidin-4-yl]benzimidazol-2-yl]-N-ethylethanamine is CCNCCc1nc2ccccc2n1C1CCN(Cc2cccc(Br)c2)CC1.
What is the InChIKey of 2-[1-[1-[(3-bromophenyl)methyl]piperidin-4-yl]benzimidazol-2-yl]-N-ethylethanamine?
The InChIKey is PEHNRIYTUNOGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN4/c1-2-25-13-10-23-26-21-8-3-4-9-22(21)28(23)20-11-14-27(15-12-20)17-18-6-5-7-19(24)16-18/h3-9,16,20,25H,2,10-15,17H2,1H3.
What are the key properties of 2-[1-[1-[(3-bromophenyl)methyl]piperidin-4-yl]benzimidazol-2-yl]-N-ethylethanamine?
2-[1-[1-[(3-bromophenyl)methyl]piperidin-4-yl]benzimidazol-2-yl]-N-ethylethanamine has a molecular weight of 441.42 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-[(3-bromophenyl)methyl]piperidin-4-yl]benzimidazol-2-yl]-N-ethylethanamine is sourced from PubChem (CID 144722295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).