N-[(2R)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide

C17H21N3O3 — CID 42219112

IUPACN-[(2R)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCN(C)[C@H](CNC(=O)c1ccc2c(c1)OCO2)c1cccn1C
InChIInChI=1S/C17H21N3O3/c1-19(2)14(13-5-4-8-20(13)3)10-18-17(21)12-6-7-15-16(9-12)23-11-22-15/h4-9,14H,10-11H2,1-3H3,(H,18,21)/t14-/m1/s1
InChIKeyOUTUOCUDXICADI-CQSZACIVSA-N
MW315.37 g/mol
LogP1.79
Rot. Bonds5

About N-[(2R)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide

N-[(2R)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 42219112) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is N-[(2R)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID42219112
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC NameN-[(2R)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCN(C)[C@H](CNC(=O)c1ccc2c(c1)OCO2)c1cccn1C
InChIInChI=1S/C17H21N3O3/c1-19(2)14(13-5-4-8-20(13)3)10-18-17(21)12-6-7-15-16(9-12)23-11-22-15/h4-9,14H,10-11H2,1-3H3,(H,18,21)/t14-/m1/s1
InChIKeyOUTUOCUDXICADI-CQSZACIVSA-N
XLogP1.79
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 95982465
N-[(2S)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-3,4-diethoxybenzamide
CID 42218984
2-[(1,3-benzodioxole-5-carbonylamino)methyl]butanoic acid
CID 65217974
2-[(1,3-benzodioxole-5-carbonylamino)methyl]-3-methylbutanoic acid
CID 65220302
N-[(2R)-2-(ethylamino)propyl]-1,3-benzodioxole-5-carboxamide
CID 120651877
N-[(2R)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 93486036
N-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-3,4-dichlorobenzamide
CID 110287451
N-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 71788660
3-[(1,3-benzodioxole-5-carbonylamino)methyl]pentanoic acid
CID 81064781
N-[2-(N-methylanilino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 25395257
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-3,4-dimethoxybenzamide
CID 42456106
N-(2-hydroxy-4-methylpentyl)-1,3-benzodioxole-5-carboxamide
CID 103771408

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(2R)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide (CID 42219112) is N-[(2R)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(2R)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(2R)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide is CN(C)[C@H](CNC(=O)c1ccc2c(c1)OCO2)c1cccn1C.
What is the InChIKey of N-[(2R)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is OUTUOCUDXICADI-CQSZACIVSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-19(2)14(13-5-4-8-20(13)3)10-18-17(21)12-6-7-15-16(9-12)23-11-22-15/h4-9,14H,10-11H2,1-3H3,(H,18,21)/t14-/m1/s1.
What are the key properties of N-[(2R)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
N-[(2R)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 315.37 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 42219112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).