(4-benzylpiperazin-1-yl)-[1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]methanone

C25H33N3O3 — CID 1096570

IUPAC(4-benzylpiperazin-1-yl)-[1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]methanone
SMILESCOc1cc(CN2CCC(C(=O)N3CCN(Cc4ccccc4)CC3)CC2)ccc1O
InChIInChI=1S/C25H33N3O3/c1-31-24-17-21(7-8-23(24)29)19-26-11-9-22(10-12-26)25(30)28-15-13-27(14-16-28)18-20-5-3-2-4-6-20/h2-8,17,22,29H,9-16,18-19H2,1H3
InChIKeyMPSDINCJKVJKNX-UHFFFAOYSA-N
MW423.56 g/mol
LogP2.96
Rot. Bonds6

About (4-benzylpiperazin-1-yl)-[1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]methanone

(4-benzylpiperazin-1-yl)-[1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]methanone (PubChem CID 1096570) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]methanone
PubChem CID1096570
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name(4-benzylpiperazin-1-yl)-[1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]methanone
SMILESCOc1cc(CN2CCC(C(=O)N3CCN(Cc4ccccc4)CC3)CC2)ccc1O
InChIInChI=1S/C25H33N3O3/c1-31-24-17-21(7-8-23(24)29)19-26-11-9-22(10-12-26)25(30)28-15-13-27(14-16-28)18-20-5-3-2-4-6-20/h2-8,17,22,29H,9-16,18-19H2,1H3
InChIKeyMPSDINCJKVJKNX-UHFFFAOYSA-N
XLogP2.96
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4-benzylpiperazin-1-yl)-[1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]methanone with MolForge

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Related Compounds

(4-ethylpiperazin-1-yl)-[1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-4-yl]methanone
CID 4567358
[1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone;oxalic acid
CID 126467826
[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 3868449
cyclopropyl-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110399346
2-methoxy-4-[(4-methylpiperidin-1-yl)methyl]phenol
CID 82974482
(4-ethylpiperazin-1-yl)-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanone
CID 795804
[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 43920566
(4-benzylpiperazin-1-yl)-[1-[(2-methylphenyl)methyl]piperidin-4-yl]methanone
CID 45019515
(4-ethylpiperazin-1-yl)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanone
CID 3409585
1-[(3S)-1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-3-yl]-2-phenylethanone
CID 95888911
(4-benzylpiperazin-1-yl)-[1-[[4-(diethylamino)phenyl]methyl]piperidin-4-yl]methanone;oxalic acid
CID 171151350
3-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid
CID 65054045

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]methanone (CID 1096570) is (4-benzylpiperazin-1-yl)-[1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]methanone is COc1cc(CN2CCC(C(=O)N3CCN(Cc4ccccc4)CC3)CC2)ccc1O.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]methanone?
The InChIKey is MPSDINCJKVJKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-31-24-17-21(7-8-23(24)29)19-26-11-9-22(10-12-26)25(30)28-15-13-27(14-16-28)18-20-5-3-2-4-6-20/h2-8,17,22,29H,9-16,18-19H2,1H3.
What are the key properties of (4-benzylpiperazin-1-yl)-[1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]methanone?
(4-benzylpiperazin-1-yl)-[1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]methanone has a molecular weight of 423.56 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]methanone is sourced from PubChem (CID 1096570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).