[4-(3,4-dimethylphenyl)piperazin-1-yl]-[(3S)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone

C29H39N5O — CID 124805083

IUPAC[4-(3,4-dimethylphenyl)piperazin-1-yl]-[(3S)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
SMILESCc1ccc(N2CCN(C(=O)[C@H]3CCCN(Cc4nc5ccccc5n4C(C)C)C3)CC2)cc1C
InChIInChI=1S/C29H39N5O/c1-21(2)34-27-10-6-5-9-26(27)30-28(34)20-31-13-7-8-24(19-31)29(35)33-16-14-32(15-17-33)25-12-11-22(3)23(4)18-25/h5-6,9-12,18,21,24H,7-8,13-17,19-20H2,1-4H3/t24-/m0/s1
InChIKeyHVGWNACFHCAUSV-DEOSSOPVSA-N
MW473.67 g/mol
LogP4.79
Rot. Bonds5

About [4-(3,4-dimethylphenyl)piperazin-1-yl]-[(3S)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone

[4-(3,4-dimethylphenyl)piperazin-1-yl]-[(3S)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone (PubChem CID 124805083) has the molecular formula C29H39N5O and a molecular weight of 473.67 g/mol. Its IUPAC name is [4-(3,4-dimethylphenyl)piperazin-1-yl]-[(3S)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone.

Molecular Properties

Compound Name[4-(3,4-dimethylphenyl)piperazin-1-yl]-[(3S)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
PubChem CID124805083
Molecular FormulaC29H39N5O
Molecular Weight473.67 g/mol
Exact Mass473.32
IUPAC Name[4-(3,4-dimethylphenyl)piperazin-1-yl]-[(3S)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
SMILESCc1ccc(N2CCN(C(=O)[C@H]3CCCN(Cc4nc5ccccc5n4C(C)C)C3)CC2)cc1C
InChIInChI=1S/C29H39N5O/c1-21(2)34-27-10-6-5-9-26(27)30-28(34)20-31-13-7-8-24(19-31)29(35)33-16-14-32(15-17-33)25-12-11-22(3)23(4)18-25/h5-6,9-12,18,21,24H,7-8,13-17,19-20H2,1-4H3/t24-/m0/s1
InChIKeyHVGWNACFHCAUSV-DEOSSOPVSA-N
XLogP4.79
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.67
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

[4-(3,4-dimethylphenyl)piperazin-1-yl]-[(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
CID 124915363
[4-(4-methoxyphenyl)piperazin-1-yl]-[(3R)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
CID 124820810
[(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone
CID 124818490
[4-(2-ethylphenyl)piperazin-1-yl]-[(3S)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
CID 124821934
(4-butylpiperazin-1-yl)-[(3S)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
CID 124822047
[(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]-[4-(4-propan-2-ylphenyl)piperazin-1-yl]methanone
CID 124809312
[4-(3-chlorophenyl)piperazin-1-yl]-[(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
CID 124815112
[4-(4-chlorophenyl)piperazin-1-yl]-[(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
CID 124803223
(3S)-N-methyl-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide
CID 124822913
[4-(2-methylphenyl)piperazin-1-yl]-[1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-4-yl]methanone
CID 124814232
[4-(3-chlorophenyl)piperazin-1-yl]-[(3R)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
CID 124831134
(3R)-N-(2-methylphenyl)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide
CID 124807222

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dimethylphenyl)piperazin-1-yl]-[(3S)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone?
The IUPAC name of [4-(3,4-dimethylphenyl)piperazin-1-yl]-[(3S)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone (CID 124805083) is [4-(3,4-dimethylphenyl)piperazin-1-yl]-[(3S)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone.
What is the SMILES notation for [4-(3,4-dimethylphenyl)piperazin-1-yl]-[(3S)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone?
The canonical SMILES for [4-(3,4-dimethylphenyl)piperazin-1-yl]-[(3S)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone is Cc1ccc(N2CCN(C(=O)[C@H]3CCCN(Cc4nc5ccccc5n4C(C)C)C3)CC2)cc1C.
What is the InChIKey of [4-(3,4-dimethylphenyl)piperazin-1-yl]-[(3S)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone?
The InChIKey is HVGWNACFHCAUSV-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H39N5O/c1-21(2)34-27-10-6-5-9-26(27)30-28(34)20-31-13-7-8-24(19-31)29(35)33-16-14-32(15-17-33)25-12-11-22(3)23(4)18-25/h5-6,9-12,18,21,24H,7-8,13-17,19-20H2,1-4H3/t24-/m0/s1.
What are the key properties of [4-(3,4-dimethylphenyl)piperazin-1-yl]-[(3S)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone?
[4-(3,4-dimethylphenyl)piperazin-1-yl]-[(3S)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone has a molecular weight of 473.67 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dimethylphenyl)piperazin-1-yl]-[(3S)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone is sourced from PubChem (CID 124805083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).