7-chloro-N-(3-piperazin-1-ylpropyl)-1,3-benzodioxole-5-carboxamide

C15H20ClN3O3 — CID 119394256

IUPAC7-chloro-N-(3-piperazin-1-ylpropyl)-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCCCN1CCNCC1)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C15H20ClN3O3/c16-12-8-11(9-13-14(12)22-10-21-13)15(20)18-2-1-5-19-6-3-17-4-7-19/h8-9,17H,1-7,10H2,(H,18,20)
InChIKeyDAOFYCDZKULHMF-UHFFFAOYSA-N
MW325.80 g/mol
LogP1.09
Rot. Bonds5

About 7-chloro-N-(3-piperazin-1-ylpropyl)-1,3-benzodioxole-5-carboxamide

7-chloro-N-(3-piperazin-1-ylpropyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 119394256) has the molecular formula C15H20ClN3O3 and a molecular weight of 325.80 g/mol. Its IUPAC name is 7-chloro-N-(3-piperazin-1-ylpropyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name7-chloro-N-(3-piperazin-1-ylpropyl)-1,3-benzodioxole-5-carboxamide
PubChem CID119394256
Molecular FormulaC15H20ClN3O3
Molecular Weight325.80 g/mol
Exact Mass325.12
IUPAC Name7-chloro-N-(3-piperazin-1-ylpropyl)-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCCCN1CCNCC1)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C15H20ClN3O3/c16-12-8-11(9-13-14(12)22-10-21-13)15(20)18-2-1-5-19-6-3-17-4-7-19/h8-9,17H,1-7,10H2,(H,18,20)
InChIKeyDAOFYCDZKULHMF-UHFFFAOYSA-N
XLogP1.09
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-N-[4-(4-methylpiperidin-1-yl)butyl]-1,3-benzodioxole-5-carboxamide
CID 55716363
7-chloro-N-(3-indol-1-ylpropyl)-1,3-benzodioxole-5-carboxamide
CID 24554019
5-methoxy-N-(3-piperazin-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 119394320
7-chloro-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 51931357
5-chloro-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55631610
2-(1,3-benzodioxol-5-yl)-N-(3-piperazin-1-ylpropyl)acetamide
CID 119392274
3-chloro-4-ethoxy-5-methoxy-N-(3-piperazin-1-ylpropyl)benzamide
CID 119391318
3-chloro-4-iodo-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119448751
(7-chloro-1,3-benzodioxol-5-yl)-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119418393
2,5-dichloro-N-(3-piperazin-1-ylpropyl)benzamide
CID 43443285
7-chloro-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 39754944
3-bromo-5-fluoro-N-(3-piperazin-1-ylpropyl)benzamide
CID 43443290

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-(3-piperazin-1-ylpropyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 7-chloro-N-(3-piperazin-1-ylpropyl)-1,3-benzodioxole-5-carboxamide (CID 119394256) is 7-chloro-N-(3-piperazin-1-ylpropyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 7-chloro-N-(3-piperazin-1-ylpropyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 7-chloro-N-(3-piperazin-1-ylpropyl)-1,3-benzodioxole-5-carboxamide is O=C(NCCCN1CCNCC1)c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of 7-chloro-N-(3-piperazin-1-ylpropyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is DAOFYCDZKULHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O3/c16-12-8-11(9-13-14(12)22-10-21-13)15(20)18-2-1-5-19-6-3-17-4-7-19/h8-9,17H,1-7,10H2,(H,18,20).
What are the key properties of 7-chloro-N-(3-piperazin-1-ylpropyl)-1,3-benzodioxole-5-carboxamide?
7-chloro-N-(3-piperazin-1-ylpropyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 325.80 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-(3-piperazin-1-ylpropyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 119394256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).