(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-butyl-N-ethylpiperidine-3-carboxamide

C26H33BrN4O — CID 124823906

IUPAC(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-butyl-N-ethylpiperidine-3-carboxamide
SMILESCCCCN(CC)C(=O)[C@@H]1CCCN(Cc2nc3ccccc3n2-c2ccc(Br)cc2)C1
InChIInChI=1S/C26H33BrN4O/c1-3-5-17-30(4-2)26(32)20-9-8-16-29(18-20)19-25-28-23-10-6-7-11-24(23)31(25)22-14-12-21(27)13-15-22/h6-7,10-15,20H,3-5,8-9,16-19H2,1-2H3/t20-/m1/s1
InChIKeyDAGOGVYCXVLJPN-HXUWFJFHSA-N
MW497.48 g/mol
LogP5.65
Rot. Bonds8

About (3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-butyl-N-ethylpiperidine-3-carboxamide

(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-butyl-N-ethylpiperidine-3-carboxamide (PubChem CID 124823906) has the molecular formula C26H33BrN4O and a molecular weight of 497.48 g/mol. Its IUPAC name is (3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-butyl-N-ethylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-butyl-N-ethylpiperidine-3-carboxamide
PubChem CID124823906
Molecular FormulaC26H33BrN4O
Molecular Weight497.48 g/mol
Exact Mass496.18
IUPAC Name(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-butyl-N-ethylpiperidine-3-carboxamide
SMILESCCCCN(CC)C(=O)[C@@H]1CCCN(Cc2nc3ccccc3n2-c2ccc(Br)cc2)C1
InChIInChI=1S/C26H33BrN4O/c1-3-5-17-30(4-2)26(32)20-9-8-16-29(18-20)19-25-28-23-10-6-7-11-24(23)31(25)22-14-12-21(27)13-15-22/h6-7,10-15,20H,3-5,8-9,16-19H2,1-2H3/t20-/m1/s1
InChIKeyDAGOGVYCXVLJPN-HXUWFJFHSA-N
XLogP5.65
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.48
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-butyl-N-ethylpiperidine-3-carboxamide?
The IUPAC name of (3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-butyl-N-ethylpiperidine-3-carboxamide (CID 124823906) is (3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-butyl-N-ethylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-butyl-N-ethylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-butyl-N-ethylpiperidine-3-carboxamide is CCCCN(CC)C(=O)[C@@H]1CCCN(Cc2nc3ccccc3n2-c2ccc(Br)cc2)C1.
What is the InChIKey of (3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-butyl-N-ethylpiperidine-3-carboxamide?
The InChIKey is DAGOGVYCXVLJPN-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H33BrN4O/c1-3-5-17-30(4-2)26(32)20-9-8-16-29(18-20)19-25-28-23-10-6-7-11-24(23)31(25)22-14-12-21(27)13-15-22/h6-7,10-15,20H,3-5,8-9,16-19H2,1-2H3/t20-/m1/s1.
What are the key properties of (3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-butyl-N-ethylpiperidine-3-carboxamide?
(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-butyl-N-ethylpiperidine-3-carboxamide has a molecular weight of 497.48 g/mol, XLogP of 5.65, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-butyl-N-ethylpiperidine-3-carboxamide is sourced from PubChem (CID 124823906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).