N'-[2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-[(4-chlorophenyl)methyl]oxamide

C23H27ClN4O4 — CID 18574653

IUPACN'-[2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-[(4-chlorophenyl)methyl]oxamide
SMILESCN1CCN(C(CNC(=O)C(=O)NCc2ccc(Cl)cc2)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H27ClN4O4/c1-27-8-10-28(11-9-27)19(17-4-7-20-21(12-17)32-15-31-20)14-26-23(30)22(29)25-13-16-2-5-18(24)6-3-16/h2-7,12,19H,8-11,13-15H2,1H3,(H,25,29)(H,26,30)
InChIKeyZKSSKWZVORTIJR-UHFFFAOYSA-N
MW458.95 g/mol
LogP1.79
Rot. Bonds6

About N'-[2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-[(4-chlorophenyl)methyl]oxamide

N'-[2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-[(4-chlorophenyl)methyl]oxamide (PubChem CID 18574653) has the molecular formula C23H27ClN4O4 and a molecular weight of 458.95 g/mol. Its IUPAC name is N'-[2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-[(4-chlorophenyl)methyl]oxamide.

Molecular Properties

Compound NameN'-[2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-[(4-chlorophenyl)methyl]oxamide
PubChem CID18574653
Molecular FormulaC23H27ClN4O4
Molecular Weight458.95 g/mol
Exact Mass458.17
IUPAC NameN'-[2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-[(4-chlorophenyl)methyl]oxamide
SMILESCN1CCN(C(CNC(=O)C(=O)NCc2ccc(Cl)cc2)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H27ClN4O4/c1-27-8-10-28(11-9-27)19(17-4-7-20-21(12-17)32-15-31-20)14-26-23(30)22(29)25-13-16-2-5-18(24)6-3-16/h2-7,12,19H,8-11,13-15H2,1H3,(H,25,29)(H,26,30)
InChIKeyZKSSKWZVORTIJR-UHFFFAOYSA-N
XLogP1.79
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]oxamide
CID 30633068
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-4-chlorobenzamide
CID 7285972
N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]oxamide
CID 16932269
N'-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-[(2-methoxyphenyl)methyl]oxamide
CID 30633120
N-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-2-(4-chlorophenyl)acetamide
CID 22583873
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(4-fluorophenyl)oxamide
CID 51622142
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide
CID 40948017
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]oxamide
CID 30576318
N'-(1,3-benzodioxol-5-ylmethyl)-N-[(4-chlorophenyl)methyl]oxamide
CID 7769074
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide
CID 41398241
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-[(4-chlorophenyl)methyl]oxamide
CID 121132637
N-[(4-chlorophenyl)methyl]-N'-[(2R)-2-(4-methylphenyl)-2-morpholin-4-ylethyl]oxamide
CID 30835189

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-[(4-chlorophenyl)methyl]oxamide?
The IUPAC name of N'-[2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-[(4-chlorophenyl)methyl]oxamide (CID 18574653) is N'-[2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-[(4-chlorophenyl)methyl]oxamide.
What is the SMILES notation for N'-[2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-[(4-chlorophenyl)methyl]oxamide?
The canonical SMILES for N'-[2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-[(4-chlorophenyl)methyl]oxamide is CN1CCN(C(CNC(=O)C(=O)NCc2ccc(Cl)cc2)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of N'-[2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-[(4-chlorophenyl)methyl]oxamide?
The InChIKey is ZKSSKWZVORTIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O4/c1-27-8-10-28(11-9-27)19(17-4-7-20-21(12-17)32-15-31-20)14-26-23(30)22(29)25-13-16-2-5-18(24)6-3-16/h2-7,12,19H,8-11,13-15H2,1H3,(H,25,29)(H,26,30).
What are the key properties of N'-[2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-[(4-chlorophenyl)methyl]oxamide?
N'-[2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-[(4-chlorophenyl)methyl]oxamide has a molecular weight of 458.95 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-[(4-chlorophenyl)methyl]oxamide is sourced from PubChem (CID 18574653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).