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

C24H30N4O5 — CID 30633068

IUPACN'-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]oxamide
SMILESCOc1ccc(CNC(=O)C(=O)NC[C@@H](c2ccc3c(c2)OCO3)N2CCN(C)CC2)cc1
InChIInChI=1S/C24H30N4O5/c1-27-9-11-28(12-10-27)20(18-5-8-21-22(13-18)33-16-32-21)15-26-24(30)23(29)25-14-17-3-6-19(31-2)7-4-17/h3-8,13,20H,9-12,14-16H2,1-2H3,(H,25,29)(H,26,30)/t20-/m0/s1
InChIKeyMKDKDSLBYIDAHD-FQEVSTJZSA-N
MW454.53 g/mol
LogP1.14
Rot. Bonds7

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

N'-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]oxamide (PubChem CID 30633068) has the molecular formula C24H30N4O5 and a molecular weight of 454.53 g/mol. Its IUPAC name is N'-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]oxamide.

Molecular Properties

Compound NameN'-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]oxamide
PubChem CID30633068
Molecular FormulaC24H30N4O5
Molecular Weight454.53 g/mol
Exact Mass454.22
IUPAC NameN'-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]oxamide
SMILESCOc1ccc(CNC(=O)C(=O)NC[C@@H](c2ccc3c(c2)OCO3)N2CCN(C)CC2)cc1
InChIInChI=1S/C24H30N4O5/c1-27-9-11-28(12-10-27)20(18-5-8-21-22(13-18)33-16-32-21)15-26-24(30)23(29)25-14-17-3-6-19(31-2)7-4-17/h3-8,13,20H,9-12,14-16H2,1-2H3,(H,25,29)(H,26,30)/t20-/m0/s1
InChIKeyMKDKDSLBYIDAHD-FQEVSTJZSA-N
XLogP1.14
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-[(4-chlorophenyl)methyl]oxamide
CID 18574653
N'-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-[(2-methoxyphenyl)methyl]oxamide
CID 30633120
N'-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide
CID 29095184
N-[(4-fluorophenyl)methyl]-N'-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 30631305
N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]oxamide
CID 16932269
N-[(3-methoxyphenyl)methyl]-N'-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 43990668
N-[(4-methoxyphenyl)methyl]-N'-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]oxamide
CID 40890602
N-[(4-methoxyphenyl)methyl]-N'-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]oxamide
CID 16801998
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(4-fluorophenyl)oxamide
CID 51622142
benzyl N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]carbamate
CID 16802895
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4-methylbenzamide
CID 29095512
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

Frequently Asked Questions

What is the IUPAC name of N'-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]oxamide?
The IUPAC name of N'-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]oxamide (CID 30633068) is N'-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]oxamide.
What is the SMILES notation for N'-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]oxamide?
The canonical SMILES for N'-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]oxamide is COc1ccc(CNC(=O)C(=O)NC[C@@H](c2ccc3c(c2)OCO3)N2CCN(C)CC2)cc1.
What is the InChIKey of N'-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]oxamide?
The InChIKey is MKDKDSLBYIDAHD-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H30N4O5/c1-27-9-11-28(12-10-27)20(18-5-8-21-22(13-18)33-16-32-21)15-26-24(30)23(29)25-14-17-3-6-19(31-2)7-4-17/h3-8,13,20H,9-12,14-16H2,1-2H3,(H,25,29)(H,26,30)/t20-/m0/s1.
What are the key properties of N'-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]oxamide?
N'-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]oxamide has a molecular weight of 454.53 g/mol, XLogP of 1.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]oxamide is sourced from PubChem (CID 30633068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).