(3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N,N-dibutylpiperidine-3-carboxamide

C28H37BrN4O — CID 124825872

IUPAC(3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N,N-dibutylpiperidine-3-carboxamide
SMILESCCCCN(CCCC)C(=O)[C@@H]1CCCN(Cc2nc3ccccc3n2-c2cccc(Br)c2)C1
InChIInChI=1S/C28H37BrN4O/c1-3-5-17-32(18-6-4-2)28(34)22-11-10-16-31(20-22)21-27-30-25-14-7-8-15-26(25)33(27)24-13-9-12-23(29)19-24/h7-9,12-15,19,22H,3-6,10-11,16-18,20-21H2,1-2H3/t22-/m1/s1
InChIKeyZJQPMHDIWJAZIW-JOCHJYFZSA-N
MW525.54 g/mol
LogP6.43
Rot. Bonds10

About (3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N,N-dibutylpiperidine-3-carboxamide

(3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N,N-dibutylpiperidine-3-carboxamide (PubChem CID 124825872) has the molecular formula C28H37BrN4O and a molecular weight of 525.54 g/mol. Its IUPAC name is (3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N,N-dibutylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N,N-dibutylpiperidine-3-carboxamide
PubChem CID124825872
Molecular FormulaC28H37BrN4O
Molecular Weight525.54 g/mol
Exact Mass524.22
IUPAC Name(3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N,N-dibutylpiperidine-3-carboxamide
SMILESCCCCN(CCCC)C(=O)[C@@H]1CCCN(Cc2nc3ccccc3n2-c2cccc(Br)c2)C1
InChIInChI=1S/C28H37BrN4O/c1-3-5-17-32(18-6-4-2)28(34)22-11-10-16-31(20-22)21-27-30-25-14-7-8-15-26(25)33(27)24-13-9-12-23(29)19-24/h7-9,12-15,19,22H,3-6,10-11,16-18,20-21H2,1-2H3/t22-/m1/s1
InChIKeyZJQPMHDIWJAZIW-JOCHJYFZSA-N
XLogP6.43
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.54
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N,N-dibutylpiperidine-4-carboxamide
CID 124825837
(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-butyl-N-ethylpiperidine-3-carboxamide
CID 124823906
(3S)-N-butyl-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]-N-propylpiperidine-3-carboxamide
CID 124810168
(3R)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]-N,N-dipropylpiperidine-3-carboxamide
CID 124808449
1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-butyl-N-propan-2-ylpiperidine-4-carboxamide
CID 124809772
(3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(2-propylphenyl)piperidine-3-carboxamide
CID 124914151
(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide
CID 124793174
(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-cyclohexylpiperidine-3-carboxamide
CID 124785962
(3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(4-ethylphenyl)piperidine-3-carboxamide
CID 124835301
[(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(4-propylphenyl)piperazin-1-yl]methanone
CID 124914112
4-[(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidine-3-carbonyl]piperazine-1-carbaldehyde
CID 125113571
(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 124813415

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N,N-dibutylpiperidine-3-carboxamide?
The IUPAC name of (3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N,N-dibutylpiperidine-3-carboxamide (CID 124825872) is (3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N,N-dibutylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N,N-dibutylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N,N-dibutylpiperidine-3-carboxamide is CCCCN(CCCC)C(=O)[C@@H]1CCCN(Cc2nc3ccccc3n2-c2cccc(Br)c2)C1.
What is the InChIKey of (3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N,N-dibutylpiperidine-3-carboxamide?
The InChIKey is ZJQPMHDIWJAZIW-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H37BrN4O/c1-3-5-17-32(18-6-4-2)28(34)22-11-10-16-31(20-22)21-27-30-25-14-7-8-15-26(25)33(27)24-13-9-12-23(29)19-24/h7-9,12-15,19,22H,3-6,10-11,16-18,20-21H2,1-2H3/t22-/m1/s1.
What are the key properties of (3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N,N-dibutylpiperidine-3-carboxamide?
(3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N,N-dibutylpiperidine-3-carboxamide has a molecular weight of 525.54 g/mol, XLogP of 6.43, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N,N-dibutylpiperidine-3-carboxamide is sourced from PubChem (CID 124825872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).