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

C27H35N5O — CID 124915363

IUPAC[4-(3,4-dimethylphenyl)piperazin-1-yl]-[(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
SMILESCc1ccc(N2CCN(C(=O)[C@H]3CCCN(Cc4nc5ccccc5n4C)C3)CC2)cc1C
InChIInChI=1S/C27H35N5O/c1-20-10-11-23(17-21(20)2)31-13-15-32(16-14-31)27(33)22-7-6-12-30(18-22)19-26-28-24-8-4-5-9-25(24)29(26)3/h4-5,8-11,17,22H,6-7,12-16,18-19H2,1-3H3/t22-/m0/s1
InChIKeyCKMGVODCHXWJFC-QFIPXVFZSA-N
MW445.61 g/mol
LogP3.75
Rot. Bonds4

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

[4-(3,4-dimethylphenyl)piperazin-1-yl]-[(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone (PubChem CID 124915363) has the molecular formula C27H35N5O and a molecular weight of 445.61 g/mol. Its IUPAC name is [4-(3,4-dimethylphenyl)piperazin-1-yl]-[(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone.

Molecular Properties

Compound Name[4-(3,4-dimethylphenyl)piperazin-1-yl]-[(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
PubChem CID124915363
Molecular FormulaC27H35N5O
Molecular Weight445.61 g/mol
Exact Mass445.28
IUPAC Name[4-(3,4-dimethylphenyl)piperazin-1-yl]-[(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
SMILESCc1ccc(N2CCN(C(=O)[C@H]3CCCN(Cc4nc5ccccc5n4C)C3)CC2)cc1C
InChIInChI=1S/C27H35N5O/c1-20-10-11-23(17-21(20)2)31-13-15-32(16-14-31)27(33)22-7-6-12-30(18-22)19-26-28-24-8-4-5-9-25(24)29(26)3/h4-5,8-11,17,22H,6-7,12-16,18-19H2,1-3H3/t22-/m0/s1
InChIKeyCKMGVODCHXWJFC-QFIPXVFZSA-N
XLogP3.75
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 53.75
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-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
CID 124805083
[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)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone
CID 124818490
[(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]-[4-(4-propan-2-ylphenyl)piperazin-1-yl]methanone
CID 124809312
[(3R)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 124813623
[4-(2-methoxyphenyl)piperazin-1-yl]-[(3R)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
CID 124785355
[4-(2,5-dichlorophenyl)piperazin-1-yl]-[(3R)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
CID 124808962
[4-(3-chlorophenyl)piperazin-1-yl]-[(3R)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
CID 124831134
[1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 124814185
[4-(4-methoxyphenyl)piperazin-1-yl]-[(3R)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
CID 124820810
[4-(3-chlorophenyl)piperazin-1-yl]-[(3S)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]methanone
CID 124794977

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dimethylphenyl)piperazin-1-yl]-[(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone?
The IUPAC name of [4-(3,4-dimethylphenyl)piperazin-1-yl]-[(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone (CID 124915363) is [4-(3,4-dimethylphenyl)piperazin-1-yl]-[(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone.
What is the SMILES notation for [4-(3,4-dimethylphenyl)piperazin-1-yl]-[(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone?
The canonical SMILES for [4-(3,4-dimethylphenyl)piperazin-1-yl]-[(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone is Cc1ccc(N2CCN(C(=O)[C@H]3CCCN(Cc4nc5ccccc5n4C)C3)CC2)cc1C.
What is the InChIKey of [4-(3,4-dimethylphenyl)piperazin-1-yl]-[(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone?
The InChIKey is CKMGVODCHXWJFC-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H35N5O/c1-20-10-11-23(17-21(20)2)31-13-15-32(16-14-31)27(33)22-7-6-12-30(18-22)19-26-28-24-8-4-5-9-25(24)29(26)3/h4-5,8-11,17,22H,6-7,12-16,18-19H2,1-3H3/t22-/m0/s1.
What are the key properties of [4-(3,4-dimethylphenyl)piperazin-1-yl]-[(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone?
[4-(3,4-dimethylphenyl)piperazin-1-yl]-[(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone has a molecular weight of 445.61 g/mol, XLogP of 3.75, 4 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-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone is sourced from PubChem (CID 124915363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).