(3,4-dichlorophenyl)-[4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazin-1-yl]methanone

C26H33Cl2N3O2 — CID 152646882

IUPAC(3,4-dichlorophenyl)-[4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)c(Cl)c1)N1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)CC1
InChIInChI=1S/C26H33Cl2N3O2/c27-24-10-7-22(19-25(24)28)26(32)31-16-14-30(15-17-31)20-21-5-8-23(9-6-21)33-18-4-13-29-11-2-1-3-12-29/h5-10,19H,1-4,11-18,20H2
InChIKeyZGSPTTSRMWHWAV-UHFFFAOYSA-N
MW490.48 g/mol
LogP5.21
Rot. Bonds8

About (3,4-dichlorophenyl)-[4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazin-1-yl]methanone

(3,4-dichlorophenyl)-[4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazin-1-yl]methanone (PubChem CID 152646882) has the molecular formula C26H33Cl2N3O2 and a molecular weight of 490.48 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-[4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dichlorophenyl)-[4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazin-1-yl]methanone
PubChem CID152646882
Molecular FormulaC26H33Cl2N3O2
Molecular Weight490.48 g/mol
Exact Mass489.19
IUPAC Name(3,4-dichlorophenyl)-[4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)c(Cl)c1)N1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)CC1
InChIInChI=1S/C26H33Cl2N3O2/c27-24-10-7-22(19-25(24)28)26(32)31-16-14-30(15-17-31)20-21-5-8-23(9-6-21)33-18-4-13-29-11-2-1-3-12-29/h5-10,19H,1-4,11-18,20H2
InChIKeyZGSPTTSRMWHWAV-UHFFFAOYSA-N
XLogP5.21
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.48
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3,4-dichlorophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 23879138
(4-benzyl-1,4-diazepan-1-yl)-(3,4-dichlorophenyl)methanone
CID 23969197
1-[8-[4-(piperidin-1-ylmethyl)phenoxy]octyl]piperidine
CID 46929919
[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-pyrrolidin-1-ylmethanone;1-methylpyrrolidine
CID 142171815
[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 10389448
[4-(4-fluorophenyl)piperazin-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 10342375
1,3-bis[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-one
CID 73346061
(4-methylcyclohexyl)-[4-[4-(3-piperidin-1-ylpropoxy)benzoyl]piperazin-1-yl]methanone
CID 10072727
[4-(3-piperidin-1-ylpropoxy)phenyl]-[4-(quinoxaline-2-carbonyl)piperazin-1-yl]methanone
CID 10005692
[4-[(4-methylphenyl)methyl]piperazin-1-yl]-(4-propoxyphenyl)methanone
CID 17349258
[4-(3-piperidin-1-ylpropoxy)phenyl]-(5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepin-7-yl)methanone
CID 10048663
1-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-[4-(pyrrolidine-1-carbonyl)benzoyl]piperazin-2-one
CID 59840170

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)-[4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazin-1-yl]methanone?
The IUPAC name of (3,4-dichlorophenyl)-[4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazin-1-yl]methanone (CID 152646882) is (3,4-dichlorophenyl)-[4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (3,4-dichlorophenyl)-[4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for (3,4-dichlorophenyl)-[4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazin-1-yl]methanone is O=C(c1ccc(Cl)c(Cl)c1)N1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)CC1.
What is the InChIKey of (3,4-dichlorophenyl)-[4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazin-1-yl]methanone?
The InChIKey is ZGSPTTSRMWHWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33Cl2N3O2/c27-24-10-7-22(19-25(24)28)26(32)31-16-14-30(15-17-31)20-21-5-8-23(9-6-21)33-18-4-13-29-11-2-1-3-12-29/h5-10,19H,1-4,11-18,20H2.
What are the key properties of (3,4-dichlorophenyl)-[4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazin-1-yl]methanone?
(3,4-dichlorophenyl)-[4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazin-1-yl]methanone has a molecular weight of 490.48 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)-[4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 152646882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).