N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide

C24H30N4O4 — CID 41398241

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide
SMILESCN(C)c1ccc([C@@H](CNC(=O)C(=O)NCc2ccc3c(c2)OCO3)N2CCCC2)cc1
InChIInChI=1S/C24H30N4O4/c1-27(2)19-8-6-18(7-9-19)20(28-11-3-4-12-28)15-26-24(30)23(29)25-14-17-5-10-21-22(13-17)32-16-31-21/h5-10,13,20H,3-4,11-12,14-16H2,1-2H3,(H,25,29)(H,26,30)/t20-/m1/s1
InChIKeyPAGIVXWWCYQCMB-HXUWFJFHSA-N
MW438.53 g/mol
LogP2.05
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide

N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide (PubChem CID 41398241) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide
PubChem CID41398241
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide
SMILESCN(C)c1ccc([C@@H](CNC(=O)C(=O)NCc2ccc3c(c2)OCO3)N2CCCC2)cc1
InChIInChI=1S/C24H30N4O4/c1-27(2)19-8-6-18(7-9-19)20(28-11-3-4-12-28)15-26-24(30)23(29)25-14-17-5-10-21-22(13-17)32-16-31-21/h5-10,13,20H,3-4,11-12,14-16H2,1-2H3,(H,25,29)(H,26,30)/t20-/m1/s1
InChIKeyPAGIVXWWCYQCMB-HXUWFJFHSA-N
XLogP2.05
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-(1,3-benzodioxol-5-yl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide
CID 7192437
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 7496489
N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]oxamide
CID 18583728
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
[(1S)-2-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoacetyl]amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
CID 7639230
N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N-[(3-methoxyphenyl)methyl]oxamide
CID 7639545
N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]oxamide
CID 16932269
N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-N-[(4-methylphenyl)methyl]oxamide
CID 7644864
N'-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-N-[(4-methylphenyl)methyl]oxamide
CID 18583629
N'-[2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-[(4-chlorophenyl)methyl]oxamide
CID 18574653
N-[(4-chlorophenyl)methyl]-N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]oxamide
CID 30774053
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]thiourea
CID 7945140

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide (CID 41398241) is N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide is CN(C)c1ccc([C@@H](CNC(=O)C(=O)NCc2ccc3c(c2)OCO3)N2CCCC2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide?
The InChIKey is PAGIVXWWCYQCMB-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H30N4O4/c1-27(2)19-8-6-18(7-9-19)20(28-11-3-4-12-28)15-26-24(30)23(29)25-14-17-5-10-21-22(13-17)32-16-31-21/h5-10,13,20H,3-4,11-12,14-16H2,1-2H3,(H,25,29)(H,26,30)/t20-/m1/s1.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide?
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide has a molecular weight of 438.53 g/mol, XLogP of 2.05, 7 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'-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide is sourced from PubChem (CID 41398241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).