1-(4-benzylpiperazin-1-yl)-3-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-3-yl]propan-1-one

C27H37N3O3 — CID 45187773

IUPAC1-(4-benzylpiperazin-1-yl)-3-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-3-yl]propan-1-one
SMILESCOc1cccc(CN2CCCC(CCC(=O)N3CCN(Cc4ccccc4)CC3)C2)c1O
InChIInChI=1S/C27H37N3O3/c1-33-25-11-5-10-24(27(25)32)21-29-14-6-9-23(20-29)12-13-26(31)30-17-15-28(16-18-30)19-22-7-3-2-4-8-22/h2-5,7-8,10-11,23,32H,6,9,12-21H2,1H3
InChIKeyFIJMCURVBAOFEQ-UHFFFAOYSA-N
MW451.61 g/mol
LogP3.74
Rot. Bonds8

About 1-(4-benzylpiperazin-1-yl)-3-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-3-yl]propan-1-one

1-(4-benzylpiperazin-1-yl)-3-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-3-yl]propan-1-one (PubChem CID 45187773) has the molecular formula C27H37N3O3 and a molecular weight of 451.61 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-3-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-3-yl]propan-1-one.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-3-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-3-yl]propan-1-one
PubChem CID45187773
Molecular FormulaC27H37N3O3
Molecular Weight451.61 g/mol
Exact Mass451.28
IUPAC Name1-(4-benzylpiperazin-1-yl)-3-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-3-yl]propan-1-one
SMILESCOc1cccc(CN2CCCC(CCC(=O)N3CCN(Cc4ccccc4)CC3)C2)c1O
InChIInChI=1S/C27H37N3O3/c1-33-25-11-5-10-24(27(25)32)21-29-14-6-9-23(20-29)12-13-26(31)30-17-15-28(16-18-30)19-22-7-3-2-4-8-22/h2-5,7-8,10-11,23,32H,6,9,12-21H2,1H3
InChIKeyFIJMCURVBAOFEQ-UHFFFAOYSA-N
XLogP3.74
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.61
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-(4-benzylpiperazin-1-yl)-3-[(3R)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]propan-1-one
CID 28767056
1-(4-benzylpiperazin-1-yl)-3-[1-[(2-methylphenyl)methyl]piperidin-3-yl]propan-1-one
CID 45184042
1-(4-benzylpiperazin-1-yl)-3-(1-propylpiperidin-3-yl)propan-1-one
CID 45196701
1-(4-benzylpiperazin-1-yl)-3-[1-(pyridin-3-ylmethyl)piperidin-3-yl]propan-1-one
CID 45189885
1-(4-benzylpiperazin-1-yl)-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]propan-1-one
CID 45188039
1-(4-benzylpiperazin-1-yl)-3-[(3S)-1-(3-methoxybenzoyl)piperidin-3-yl]propan-1-one
CID 25278100
1-(4-benzyl-1,4-diazepan-1-yl)-3-cyclopentylpropan-1-one
CID 23768554
3-[1-[(2-methoxyphenyl)methyl]piperidin-3-yl]propanamide
CID 75514876
2-methoxy-6-[(4-methylpiperidin-1-yl)methyl]phenol;oxalic acid
CID 163328183
2-cyclopentyl-1-[4-[(2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 136519424
3-[(3R)-1-[(2-chloro-4,5-dimethoxyphenyl)methyl]piperidin-3-yl]-1-morpholin-4-ylpropan-1-one
CID 26401954
1-(4-benzylpiperazin-1-yl)-3-[(3S)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-3-yl]propan-1-one
CID 28922251

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-3-yl]propan-1-one?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-3-yl]propan-1-one (CID 45187773) is 1-(4-benzylpiperazin-1-yl)-3-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-3-yl]propan-1-one.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-3-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-3-yl]propan-1-one?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-3-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-3-yl]propan-1-one is COc1cccc(CN2CCCC(CCC(=O)N3CCN(Cc4ccccc4)CC3)C2)c1O.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-3-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-3-yl]propan-1-one?
The InChIKey is FIJMCURVBAOFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O3/c1-33-25-11-5-10-24(27(25)32)21-29-14-6-9-23(20-29)12-13-26(31)30-17-15-28(16-18-30)19-22-7-3-2-4-8-22/h2-5,7-8,10-11,23,32H,6,9,12-21H2,1H3.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-3-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-3-yl]propan-1-one?
1-(4-benzylpiperazin-1-yl)-3-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-3-yl]propan-1-one has a molecular weight of 451.61 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-3-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-3-yl]propan-1-one is sourced from PubChem (CID 45187773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).