[1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

C31H34BrN5O2 — CID 124818740

IUPAC[1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)C2CCN(Cc3nc4ccccc4n3-c3ccc(Br)cc3)CC2)CC1
InChIInChI=1S/C31H34BrN5O2/c1-39-29-9-5-4-8-28(29)35-18-20-36(21-19-35)31(38)23-14-16-34(17-15-23)22-30-33-26-6-2-3-7-27(26)37(30)25-12-10-24(32)11-13-25/h2-13,23H,14-22H2,1H3
InChIKeyMRTNEICWICFGGT-UHFFFAOYSA-N
MW588.55 g/mol
LogP5.36
Rot. Bonds6

About [1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

[1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 124818740) has the molecular formula C31H34BrN5O2 and a molecular weight of 588.55 g/mol. Its IUPAC name is [1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID124818740
Molecular FormulaC31H34BrN5O2
Molecular Weight588.55 g/mol
Exact Mass587.19
IUPAC Name[1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)C2CCN(Cc3nc4ccccc4n3-c3ccc(Br)cc3)CC2)CC1
InChIInChI=1S/C31H34BrN5O2/c1-39-29-9-5-4-8-28(29)35-18-20-36(21-19-35)31(38)23-14-16-34(17-15-23)22-30-33-26-6-2-3-7-27(26)37(30)25-12-10-24(32)11-13-25/h2-13,23H,14-22H2,1H3
InChIKeyMRTNEICWICFGGT-UHFFFAOYSA-N
XLogP5.36
TPSA53.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.55
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 124792119
[(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-ethylphenyl)piperazin-1-yl]methanone
CID 124835639
[(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 124791223
[1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 124791723
1-[[1-(4-methoxyphenyl)benzimidazol-2-yl]methyl]piperidine-4-carboxylic acid
CID 119908334
[(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone
CID 124818490
[(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(4-propan-2-ylphenyl)piperazin-1-yl]methanone
CID 124835719
[4-(2-methoxyphenyl)piperazin-1-yl]-[(3R)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
CID 124785355
[(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(4-ethylphenyl)piperazin-1-yl]methanone
CID 124835406
1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-propan-2-ylpiperidine-4-carboxamide
CID 124805858
[4-(2-methoxyphenyl)piperazin-1-yl]-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]methanone
CID 43920568
(4-benzoylpiperazin-1-yl)-[1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidin-4-yl]methanone
CID 124787780

Frequently Asked Questions

What is the IUPAC name of [1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (CID 124818740) is [1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is COc1ccccc1N1CCN(C(=O)C2CCN(Cc3nc4ccccc4n3-c3ccc(Br)cc3)CC2)CC1.
What is the InChIKey of [1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is MRTNEICWICFGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34BrN5O2/c1-39-29-9-5-4-8-28(29)35-18-20-36(21-19-35)31(38)23-14-16-34(17-15-23)22-30-33-26-6-2-3-7-27(26)37(30)25-12-10-24(32)11-13-25/h2-13,23H,14-22H2,1H3.
What are the key properties of [1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
[1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 588.55 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 124818740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).