N-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide

C20H23N3O3 — CID 42266252

IUPACN-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCCN1CCN(c2ccccc2)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H23N3O3/c24-20(16-6-7-18-19(14-16)26-15-25-18)21-8-9-22-10-12-23(13-11-22)17-4-2-1-3-5-17/h1-7,14H,8-13,15H2,(H,21,24)
InChIKeyWXDBCLNWHGHBRX-UHFFFAOYSA-N
MW353.42 g/mol
LogP1.97
Rot. Bonds5

About N-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide

N-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 42266252) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is N-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID42266252
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC NameN-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCCN1CCN(c2ccccc2)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H23N3O3/c24-20(16-6-7-18-19(14-16)26-15-25-18)21-8-9-22-10-12-23(13-11-22)17-4-2-1-3-5-17/h1-7,14H,8-13,15H2,(H,21,24)
InChIKeyWXDBCLNWHGHBRX-UHFFFAOYSA-N
XLogP1.97
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1,3-benzodioxole-5-carboxamide
CID 42224330
N-[2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;dihydrochloride
CID 139726497
3-(1,3-benzodioxol-5-yl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]propanamide
CID 43066995
N-[2-[4-[(2R)-2-phenoxypropanoyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 29199915
4-(dimethylamino)-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzamide
CID 38810454
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 27564173
N-[2-(2,3-dihydroindol-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 73052052
N-[2-[4-(2-methoxybenzoyl)piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 41133523
1,3-benzodioxol-5-yl-(4-phenylpiperazin-1-yl)methanone
CID 660185
N-[2-[4-hydroxy-4-(4-methylphenyl)piperidin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 46965111
N-[2-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;hydrochloride
CID 44962346
1-acetyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]-2,3-dihydroindole-5-carboxamide
CID 46412762

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide (CID 42266252) is N-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide is O=C(NCCN1CCN(c2ccccc2)CC1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is WXDBCLNWHGHBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c24-20(16-6-7-18-19(14-16)26-15-25-18)21-8-9-22-10-12-23(13-11-22)17-4-2-1-3-5-17/h1-7,14H,8-13,15H2,(H,21,24).
What are the key properties of N-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 353.42 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 42266252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).