N-(1,3-benzodioxol-5-ylmethyl)-N'-[4-(4-methylpiperazin-1-yl)phenyl]oxamide

C21H24N4O4 — CID 108508570

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N'-[4-(4-methylpiperazin-1-yl)phenyl]oxamide
SMILESCN1CCN(c2ccc(NC(=O)C(=O)NCc3ccc4c(c3)OCO4)cc2)CC1
InChIInChI=1S/C21H24N4O4/c1-24-8-10-25(11-9-24)17-5-3-16(4-6-17)23-21(27)20(26)22-13-15-2-7-18-19(12-15)29-14-28-18/h2-7,12H,8-11,13-14H2,1H3,(H,22,26)(H,23,27)
InChIKeyDLLNCPHKVZLEFL-UHFFFAOYSA-N
MW396.45 g/mol
LogP1.42
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-N'-[4-(4-methylpiperazin-1-yl)phenyl]oxamide

N-(1,3-benzodioxol-5-ylmethyl)-N'-[4-(4-methylpiperazin-1-yl)phenyl]oxamide (PubChem CID 108508570) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N'-[4-(4-methylpiperazin-1-yl)phenyl]oxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N'-[4-(4-methylpiperazin-1-yl)phenyl]oxamide
PubChem CID108508570
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N'-[4-(4-methylpiperazin-1-yl)phenyl]oxamide
SMILESCN1CCN(c2ccc(NC(=O)C(=O)NCc3ccc4c(c3)OCO4)cc2)CC1
InChIInChI=1S/C21H24N4O4/c1-24-8-10-25(11-9-24)17-5-3-16(4-6-17)23-21(27)20(26)22-13-15-2-7-18-19(12-15)29-14-28-18/h2-7,12H,8-11,13-14H2,1H3,(H,22,26)(H,23,27)
InChIKeyDLLNCPHKVZLEFL-UHFFFAOYSA-N
XLogP1.42
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-pyrrolidin-1-ylphenyl)oxamide
CID 108985031
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-methoxyphenyl)oxamide
CID 4037055
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-pyrrolidin-1-ylphenyl)propanediamide
CID 108947251
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-carbamoylphenyl)oxamide
CID 7584983
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-cyanophenyl)oxamide
CID 108508533
N-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylpiperazin-1-yl)pyridine-2-carboxamide
CID 109208245
3-(1,3-benzodioxol-5-ylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 109041927
N-(1,3-benzodioxol-5-ylmethyl)-N'-(3,4-difluorophenyl)oxamide
CID 18588725
N'-(1,3-benzodioxol-5-yl)-N-[(4-ethylphenyl)methyl]oxamide
CID 2290813
N'-(1,3-benzodioxol-5-ylmethyl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]oxamide
CID 42390491
[4-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoacetyl]amino]phenyl] thiocyanate
CID 108508572
N-[4-(azepan-1-yl)phenyl]-2-(1,3-benzodioxol-5-ylmethylamino)acetamide
CID 43816680

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[4-(4-methylpiperazin-1-yl)phenyl]oxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[4-(4-methylpiperazin-1-yl)phenyl]oxamide (CID 108508570) is N-(1,3-benzodioxol-5-ylmethyl)-N'-[4-(4-methylpiperazin-1-yl)phenyl]oxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N'-[4-(4-methylpiperazin-1-yl)phenyl]oxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N'-[4-(4-methylpiperazin-1-yl)phenyl]oxamide is CN1CCN(c2ccc(NC(=O)C(=O)NCc3ccc4c(c3)OCO4)cc2)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N'-[4-(4-methylpiperazin-1-yl)phenyl]oxamide?
The InChIKey is DLLNCPHKVZLEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-24-8-10-25(11-9-24)17-5-3-16(4-6-17)23-21(27)20(26)22-13-15-2-7-18-19(12-15)29-14-28-18/h2-7,12H,8-11,13-14H2,1H3,(H,22,26)(H,23,27).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N'-[4-(4-methylpiperazin-1-yl)phenyl]oxamide?
N-(1,3-benzodioxol-5-ylmethyl)-N'-[4-(4-methylpiperazin-1-yl)phenyl]oxamide has a molecular weight of 396.45 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N'-[4-(4-methylpiperazin-1-yl)phenyl]oxamide is sourced from PubChem (CID 108508570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).