N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide

C26H25N3O4 — CID 1090053

IUPACN-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)CC1
InChIInChI=1S/C26H25N3O4/c1-18-4-2-3-5-22(18)26(31)29-14-12-28(13-15-29)21-9-7-20(8-10-21)27-25(30)19-6-11-23-24(16-19)33-17-32-23/h2-11,16H,12-15,17H2,1H3,(H,27,30)
InChIKeyNMEGAGRGALCQLO-UHFFFAOYSA-N
MW443.50 g/mol
LogP3.94
Rot. Bonds4

About N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide

N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 1090053) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID1090053
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC NameN-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)CC1
InChIInChI=1S/C26H25N3O4/c1-18-4-2-3-5-22(18)26(31)29-14-12-28(13-15-29)21-9-7-20(8-10-21)27-25(30)19-6-11-23-24(16-19)33-17-32-23/h2-11,16H,12-15,17H2,1H3,(H,27,30)
InChIKeyNMEGAGRGALCQLO-UHFFFAOYSA-N
XLogP3.94
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

Vesnarinone
CID 5663
1-(4-(4-(Benzo[d][1,3]dioxole-5-carbonyl)piperazin-1-yl)phenyl)ethanone
CID 1245700
N-Phenylethylcrinasiadine
CID 71452576
N-(4-methoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 321423
(R)-2-(3,4-dimethoxybenzyl)-4-(4-(1-phenylethyl)piperazin-1-yl)isoindoline-1,3-dione
CID 23627612
3-Benzo[1,3]dioxol-5-yl-9-oxo-1,3,4,9-tetrahydro-pyrrolo[3,4-b]quinoline-2-carboxylic acid benzyl ester
CID 11212836
N-(2-aminophenyl)-4-[[1,3-benzodioxol-5-ylmethyl(2-hydroxyethyl)amino]methyl]benzamide
CID 11690271
1,3-benzodioxol-5-yl(2,3-dihydro-1H-indol-1-yl)methanone
CID 669591
N-(2-carbamoylphenyl)-1,3-benzodioxole-5-carboxamide
CID 803518
N-[4-(diethylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 844944
N-[2-(tert-butylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 847830
N-(2-methoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 669590

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide (CID 1090053) is N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide is Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)CC1.
What is the InChIKey of N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is NMEGAGRGALCQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-18-4-2-3-5-22(18)26(31)29-14-12-28(13-15-29)21-9-7-20(8-10-21)27-25(30)19-6-11-23-24(16-19)33-17-32-23/h2-11,16H,12-15,17H2,1H3,(H,27,30).
What are the key properties of N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 443.50 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 1090053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).