[4-(4-methoxyphenyl)piperazin-1-yl]-[(3R)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone

C28H37N5O2 — CID 124820810

IUPAC[4-(4-methoxyphenyl)piperazin-1-yl]-[(3R)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)[C@@H]3CCCN(Cc4nc5ccccc5n4C(C)C)C3)CC2)cc1
InChIInChI=1S/C28H37N5O2/c1-21(2)33-26-9-5-4-8-25(26)29-27(33)20-30-14-6-7-22(19-30)28(34)32-17-15-31(16-18-32)23-10-12-24(35-3)13-11-23/h4-5,8-13,21-22H,6-7,14-20H2,1-3H3/t22-/m1/s1
InChIKeyHREGDWNIIVDENQ-JOCHJYFZSA-N
MW475.64 g/mol
LogP4.19
Rot. Bonds6

About [4-(4-methoxyphenyl)piperazin-1-yl]-[(3R)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone

[4-(4-methoxyphenyl)piperazin-1-yl]-[(3R)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone (PubChem CID 124820810) has the molecular formula C28H37N5O2 and a molecular weight of 475.64 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)piperazin-1-yl]-[(3R)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)piperazin-1-yl]-[(3R)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
PubChem CID124820810
Molecular FormulaC28H37N5O2
Molecular Weight475.64 g/mol
Exact Mass475.29
IUPAC Name[4-(4-methoxyphenyl)piperazin-1-yl]-[(3R)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)[C@@H]3CCCN(Cc4nc5ccccc5n4C(C)C)C3)CC2)cc1
InChIInChI=1S/C28H37N5O2/c1-21(2)33-26-9-5-4-8-25(26)29-27(33)20-30-14-6-7-22(19-30)28(34)32-17-15-31(16-18-32)23-10-12-24(35-3)13-11-23/h4-5,8-13,21-22H,6-7,14-20H2,1-3H3/t22-/m1/s1
InChIKeyHREGDWNIIVDENQ-JOCHJYFZSA-N
XLogP4.19
TPSA53.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.64
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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-(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-(4-chlorophenyl)piperazin-1-yl]-[(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
CID 124803223
[(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(4-propan-2-ylphenyl)piperazin-1-yl]methanone
CID 124835719
(3S)-N-methyl-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide
CID 124822913
[4-(3,4-dimethylphenyl)piperazin-1-yl]-[(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
CID 124915363
[4-(2-methoxyphenyl)piperazin-1-yl]-[(3R)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
CID 124785355
[(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 124805524
[(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(4-ethylphenyl)piperazin-1-yl]methanone
CID 124835406
[(3S)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 124795518

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)piperazin-1-yl]-[(3R)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone?
The IUPAC name of [4-(4-methoxyphenyl)piperazin-1-yl]-[(3R)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone (CID 124820810) is [4-(4-methoxyphenyl)piperazin-1-yl]-[(3R)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone.
What is the SMILES notation for [4-(4-methoxyphenyl)piperazin-1-yl]-[(3R)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone?
The canonical SMILES for [4-(4-methoxyphenyl)piperazin-1-yl]-[(3R)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone is COc1ccc(N2CCN(C(=O)[C@@H]3CCCN(Cc4nc5ccccc5n4C(C)C)C3)CC2)cc1.
What is the InChIKey of [4-(4-methoxyphenyl)piperazin-1-yl]-[(3R)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone?
The InChIKey is HREGDWNIIVDENQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H37N5O2/c1-21(2)33-26-9-5-4-8-25(26)29-27(33)20-30-14-6-7-22(19-30)28(34)32-17-15-31(16-18-32)23-10-12-24(35-3)13-11-23/h4-5,8-13,21-22H,6-7,14-20H2,1-3H3/t22-/m1/s1.
What are the key properties of [4-(4-methoxyphenyl)piperazin-1-yl]-[(3R)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone?
[4-(4-methoxyphenyl)piperazin-1-yl]-[(3R)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone has a molecular weight of 475.64 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)piperazin-1-yl]-[(3R)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone is sourced from PubChem (CID 124820810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).