N-[3-chloro-2-(4-prop-2-enylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide

C21H22ClN3O3 — CID 117074939

IUPACN-[3-chloro-2-(4-prop-2-enylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESC=CCN1CCN(c2c(Cl)cccc2NC(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H22ClN3O3/c1-2-8-24-9-11-25(12-10-24)20-16(22)4-3-5-17(20)23-21(26)15-6-7-18-19(13-15)28-14-27-18/h2-7,13H,1,8-12,14H2,(H,23,26)
InChIKeyTVYMKPQRBAOLAT-UHFFFAOYSA-N
MW399.88 g/mol
LogP3.63
Rot. Bonds5

About N-[3-chloro-2-(4-prop-2-enylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide

N-[3-chloro-2-(4-prop-2-enylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 117074939) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is N-[3-chloro-2-(4-prop-2-enylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-2-(4-prop-2-enylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID117074939
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC NameN-[3-chloro-2-(4-prop-2-enylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESC=CCN1CCN(c2c(Cl)cccc2NC(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H22ClN3O3/c1-2-8-24-9-11-25(12-10-24)20-16(22)4-3-5-17(20)23-21(26)15-6-7-18-19(13-15)28-14-27-18/h2-7,13H,1,8-12,14H2,(H,23,26)
InChIKeyTVYMKPQRBAOLAT-UHFFFAOYSA-N
XLogP3.63
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-2-piperidin-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 1254488
N-[2-(4-ethylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 46534125
1,3-benzodioxol-5-yl-(4-prop-2-enylpiperazin-1-yl)methanone
CID 17105175
N-[3-chloro-2-(4-prop-2-enylpiperazin-1-yl)phenyl]-2-propan-2-yl-1,3-thiazole-4-carboxamide
CID 117074970
N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3,4-dimethoxybenzamide
CID 5021302
N-(3-chloro-2-pyrrolidin-1-ylphenyl)-4-fluorobenzamide
CID 1252929
N-(3-chloro-2-piperidin-1-ylphenyl)benzamide
CID 952564
N-(3-chloro-2-piperidin-1-ylphenyl)-4-methylbenzamide
CID 952476
N-[4-(4-ethylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 1090054
N-[2-(N-acetyl-2,6-dichloroanilino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 113063804
N-[2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;dihydrochloride
CID 139726497
N-[2-(1-chloroethyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 114304788

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-2-(4-prop-2-enylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[3-chloro-2-(4-prop-2-enylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide (CID 117074939) is N-[3-chloro-2-(4-prop-2-enylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[3-chloro-2-(4-prop-2-enylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[3-chloro-2-(4-prop-2-enylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide is C=CCN1CCN(c2c(Cl)cccc2NC(=O)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of N-[3-chloro-2-(4-prop-2-enylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is TVYMKPQRBAOLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-2-8-24-9-11-25(12-10-24)20-16(22)4-3-5-17(20)23-21(26)15-6-7-18-19(13-15)28-14-27-18/h2-7,13H,1,8-12,14H2,(H,23,26).
What are the key properties of N-[3-chloro-2-(4-prop-2-enylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide?
N-[3-chloro-2-(4-prop-2-enylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 399.88 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-2-(4-prop-2-enylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 117074939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).