3-(4-pyridin-2-ylpiperazin-1-yl)propyl 3,4,5-trimethoxybenzoate;dihydrochloride

C22H31Cl2N3O5 — CID 13098063

IUPAC3-(4-pyridin-2-ylpiperazin-1-yl)propyl 3,4,5-trimethoxybenzoate;dihydrochloride
SMILESCOc1cc(C(=O)OCCCN2CCN(c3ccccn3)CC2)cc(OC)c1OC.Cl.Cl
InChIInChI=1S/C22H29N3O5.2ClH/c1-27-18-15-17(16-19(28-2)21(18)29-3)22(26)30-14-6-9-24-10-12-25(13-11-24)20-7-4-5-8-23-20;;/h4-5,7-8,15-16H,6,9-14H2,1-3H3;2*1H
InChIKeyNSYPLRIVHDWHHI-UHFFFAOYSA-N
MW488.41 g/mol
LogP3.32
Rot. Bonds9

About 3-(4-pyridin-2-ylpiperazin-1-yl)propyl 3,4,5-trimethoxybenzoate;dihydrochloride

3-(4-pyridin-2-ylpiperazin-1-yl)propyl 3,4,5-trimethoxybenzoate;dihydrochloride (PubChem CID 13098063) has the molecular formula C22H31Cl2N3O5 and a molecular weight of 488.41 g/mol. Its IUPAC name is 3-(4-pyridin-2-ylpiperazin-1-yl)propyl 3,4,5-trimethoxybenzoate;dihydrochloride.

Molecular Properties

Compound Name3-(4-pyridin-2-ylpiperazin-1-yl)propyl 3,4,5-trimethoxybenzoate;dihydrochloride
PubChem CID13098063
Molecular FormulaC22H31Cl2N3O5
Molecular Weight488.41 g/mol
Exact Mass487.16
IUPAC Name3-(4-pyridin-2-ylpiperazin-1-yl)propyl 3,4,5-trimethoxybenzoate;dihydrochloride
SMILESCOc1cc(C(=O)OCCCN2CCN(c3ccccn3)CC2)cc(OC)c1OC.Cl.Cl
InChIInChI=1S/C22H29N3O5.2ClH/c1-27-18-15-17(16-19(28-2)21(18)29-3)22(26)30-14-6-9-24-10-12-25(13-11-24)20-7-4-5-8-23-20;;/h4-5,7-8,15-16H,6,9-14H2,1-3H3;2*1H
InChIKeyNSYPLRIVHDWHHI-UHFFFAOYSA-N
XLogP3.32
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 28078
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CID 20600681
3-[4-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]piperazin-1-yl]propyl 3,4,5-trimethoxybenzoate
CID 11570830
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CID 110185187
4-[3,3-dimethyl-4-[4-(3,4,5-trimethoxybenzoyl)oxybutyl]piperazin-1-yl]butyl 3,4,5-trimethoxybenzoate
CID 56589395
3-(4-cyano-1,4-azaborepan-1-yl)propyl 3,4,5-trimethoxybenzoate
CID 170609268
3,4,5-trimethoxy-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 3-(4-pyridin-2-ylpiperazin-1-yl)propyl 3,4,5-trimethoxybenzoate;dihydrochloride?
The IUPAC name of 3-(4-pyridin-2-ylpiperazin-1-yl)propyl 3,4,5-trimethoxybenzoate;dihydrochloride (CID 13098063) is 3-(4-pyridin-2-ylpiperazin-1-yl)propyl 3,4,5-trimethoxybenzoate;dihydrochloride.
What is the SMILES notation for 3-(4-pyridin-2-ylpiperazin-1-yl)propyl 3,4,5-trimethoxybenzoate;dihydrochloride?
The canonical SMILES for 3-(4-pyridin-2-ylpiperazin-1-yl)propyl 3,4,5-trimethoxybenzoate;dihydrochloride is COc1cc(C(=O)OCCCN2CCN(c3ccccn3)CC2)cc(OC)c1OC.Cl.Cl.
What is the InChIKey of 3-(4-pyridin-2-ylpiperazin-1-yl)propyl 3,4,5-trimethoxybenzoate;dihydrochloride?
The InChIKey is NSYPLRIVHDWHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5.2ClH/c1-27-18-15-17(16-19(28-2)21(18)29-3)22(26)30-14-6-9-24-10-12-25(13-11-24)20-7-4-5-8-23-20;;/h4-5,7-8,15-16H,6,9-14H2,1-3H3;2*1H.
What are the key properties of 3-(4-pyridin-2-ylpiperazin-1-yl)propyl 3,4,5-trimethoxybenzoate;dihydrochloride?
3-(4-pyridin-2-ylpiperazin-1-yl)propyl 3,4,5-trimethoxybenzoate;dihydrochloride has a molecular weight of 488.41 g/mol, XLogP of 3.32, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-pyridin-2-ylpiperazin-1-yl)propyl 3,4,5-trimethoxybenzoate;dihydrochloride is sourced from PubChem (CID 13098063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).