N'-(1,3-benzodioxol-5-yl)-N-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]oxamide

C21H26N4O4 — CID 7192204

IUPACN'-(1,3-benzodioxol-5-yl)-N-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]oxamide
SMILESCN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2ccc3c(c2)OCO3)N(C)C)cc1
InChIInChI=1S/C21H26N4O4/c1-24(2)16-8-5-14(6-9-16)17(25(3)4)12-22-20(26)21(27)23-15-7-10-18-19(11-15)29-13-28-18/h5-11,17H,12-13H2,1-4H3,(H,22,26)(H,23,27)/t17-/m1/s1
InChIKeyOBJGIZJSGUUIPB-QGZVFWFLSA-N
MW398.46 g/mol
LogP1.84
Rot. Bonds6

About N'-(1,3-benzodioxol-5-yl)-N-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]oxamide

N'-(1,3-benzodioxol-5-yl)-N-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]oxamide (PubChem CID 7192204) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is N'-(1,3-benzodioxol-5-yl)-N-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]oxamide.

Molecular Properties

Compound NameN'-(1,3-benzodioxol-5-yl)-N-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]oxamide
PubChem CID7192204
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC NameN'-(1,3-benzodioxol-5-yl)-N-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]oxamide
SMILESCN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2ccc3c(c2)OCO3)N(C)C)cc1
InChIInChI=1S/C21H26N4O4/c1-24(2)16-8-5-14(6-9-16)17(25(3)4)12-22-20(26)21(27)23-15-7-10-18-19(11-15)29-13-28-18/h5-11,17H,12-13H2,1-4H3,(H,22,26)(H,23,27)/t17-/m1/s1
InChIKeyOBJGIZJSGUUIPB-QGZVFWFLSA-N
XLogP1.84
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.84
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-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]oxamide
CID 71803739
N'-(1,3-benzodioxol-5-yl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide
CID 7192437
N'-(1,3-benzodioxol-5-yl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]oxamide
CID 71798214
N-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-N'-(4-ethoxyphenyl)oxamide
CID 7192210
N'-(1,3-benzodioxol-5-yl)-N-[4-(diethylamino)phenyl]oxamide
CID 108530599
1-(1,3-benzodioxol-5-yl)-3-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]urea
CID 30606295
N'-(1,3-benzodioxol-5-yl)-N-[2-(2-chlorophenyl)-2-methoxyethyl]oxamide
CID 90623969
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]oxamide
CID 16813104
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]oxamide
CID 41398300
[(1S)-2-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoacetyl]amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
CID 7639230
N-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-N'-(2-fluorophenyl)oxamide
CID 7639329
N'-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-N-prop-2-enyloxamide
CID 7639168

Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzodioxol-5-yl)-N-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]oxamide?
The IUPAC name of N'-(1,3-benzodioxol-5-yl)-N-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]oxamide (CID 7192204) is N'-(1,3-benzodioxol-5-yl)-N-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]oxamide.
What is the SMILES notation for N'-(1,3-benzodioxol-5-yl)-N-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]oxamide?
The canonical SMILES for N'-(1,3-benzodioxol-5-yl)-N-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]oxamide is CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2ccc3c(c2)OCO3)N(C)C)cc1.
What is the InChIKey of N'-(1,3-benzodioxol-5-yl)-N-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]oxamide?
The InChIKey is OBJGIZJSGUUIPB-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-24(2)16-8-5-14(6-9-16)17(25(3)4)12-22-20(26)21(27)23-15-7-10-18-19(11-15)29-13-28-18/h5-11,17H,12-13H2,1-4H3,(H,22,26)(H,23,27)/t17-/m1/s1.
What are the key properties of N'-(1,3-benzodioxol-5-yl)-N-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]oxamide?
N'-(1,3-benzodioxol-5-yl)-N-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]oxamide has a molecular weight of 398.46 g/mol, XLogP of 1.84, 6 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-yl)-N-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]oxamide is sourced from PubChem (CID 7192204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).