2-N-[(1S)-1-(2-chlorophenyl)-2-methylpropyl]-2-N-methyl-1H-pyrrole-2,4-dicarboxamide

C17H20ClN3O2 — CID 96528879

IUPAC2-N-[(1S)-1-(2-chlorophenyl)-2-methylpropyl]-2-N-methyl-1H-pyrrole-2,4-dicarboxamide
SMILESCC(C)[C@@H](c1ccccc1Cl)N(C)C(=O)c1cc(C(N)=O)c[nH]1
InChIInChI=1S/C17H20ClN3O2/c1-10(2)15(12-6-4-5-7-13(12)18)21(3)17(23)14-8-11(9-20-14)16(19)22/h4-10,15,20H,1-3H3,(H2,19,22)/t15-/m0/s1
InChIKeyHRGBKHVLODEHFZ-HNNXBMFYSA-N
MW333.82 g/mol
LogP3.24
Rot. Bonds5

About 2-N-[(1S)-1-(2-chlorophenyl)-2-methylpropyl]-2-N-methyl-1H-pyrrole-2,4-dicarboxamide

2-N-[(1S)-1-(2-chlorophenyl)-2-methylpropyl]-2-N-methyl-1H-pyrrole-2,4-dicarboxamide (PubChem CID 96528879) has the molecular formula C17H20ClN3O2 and a molecular weight of 333.82 g/mol. Its IUPAC name is 2-N-[(1S)-1-(2-chlorophenyl)-2-methylpropyl]-2-N-methyl-1H-pyrrole-2,4-dicarboxamide.

Molecular Properties

Compound Name2-N-[(1S)-1-(2-chlorophenyl)-2-methylpropyl]-2-N-methyl-1H-pyrrole-2,4-dicarboxamide
PubChem CID96528879
Molecular FormulaC17H20ClN3O2
Molecular Weight333.82 g/mol
Exact Mass333.12
IUPAC Name2-N-[(1S)-1-(2-chlorophenyl)-2-methylpropyl]-2-N-methyl-1H-pyrrole-2,4-dicarboxamide
SMILESCC(C)[C@@H](c1ccccc1Cl)N(C)C(=O)c1cc(C(N)=O)c[nH]1
InChIInChI=1S/C17H20ClN3O2/c1-10(2)15(12-6-4-5-7-13(12)18)21(3)17(23)14-8-11(9-20-14)16(19)22/h4-10,15,20H,1-3H3,(H2,19,22)/t15-/m0/s1
InChIKeyHRGBKHVLODEHFZ-HNNXBMFYSA-N
XLogP3.24
TPSA79.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-N-[(2R,3R)-3-(4-chlorophenyl)butan-2-yl]-2-N-methyl-1H-pyrrole-2,4-dicarboxamide
CID 124609410
(2R)-2-amino-N-[(1S)-1-(2-chlorophenyl)-2-methylpropyl]-N-methylpropanamide
CID 124682219
(2R)-N-[(1S)-1-(2-chlorophenyl)-2-methylpropyl]-N-methyl-2-methylsulfonylpropanamide
CID 95335621
(2S)-N-[(1S)-1-(2-chlorophenyl)-2-methylpropyl]-N-methyl-2-methylsulfonylpropanamide
CID 95335623
4-acetyl-N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-1H-pyrrole-2-carboxamide
CID 32687581
4-amino-N-[1-(2-hydroxyphenyl)ethyl]-N-methyl-1H-pyrrole-2-carboxamide
CID 61116700
3-[[(1R)-1-(2-chlorophenyl)ethyl]amino]benzamide
CID 28650557
2-N-(cyclopropylmethyl)-2-N-(1-phenylethyl)-1H-pyrrole-2,4-dicarboxamide
CID 71862208
3-amino-N-[1-(2-chlorophenyl)ethyl]-N-methylbenzamide
CID 60939433
N-[1-(2-chlorophenyl)ethyl]-N-methyl-2-sulfanylpropanamide
CID 107029047
3-N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]benzene-1,3-dicarboxamide
CID 30827387
2-carbamothioyl-N-[1-(2-chlorophenyl)ethyl]-N,3-dimethylbutanamide
CID 62986265

Frequently Asked Questions

What is the IUPAC name of 2-N-[(1S)-1-(2-chlorophenyl)-2-methylpropyl]-2-N-methyl-1H-pyrrole-2,4-dicarboxamide?
The IUPAC name of 2-N-[(1S)-1-(2-chlorophenyl)-2-methylpropyl]-2-N-methyl-1H-pyrrole-2,4-dicarboxamide (CID 96528879) is 2-N-[(1S)-1-(2-chlorophenyl)-2-methylpropyl]-2-N-methyl-1H-pyrrole-2,4-dicarboxamide.
What is the SMILES notation for 2-N-[(1S)-1-(2-chlorophenyl)-2-methylpropyl]-2-N-methyl-1H-pyrrole-2,4-dicarboxamide?
The canonical SMILES for 2-N-[(1S)-1-(2-chlorophenyl)-2-methylpropyl]-2-N-methyl-1H-pyrrole-2,4-dicarboxamide is CC(C)[C@@H](c1ccccc1Cl)N(C)C(=O)c1cc(C(N)=O)c[nH]1.
What is the InChIKey of 2-N-[(1S)-1-(2-chlorophenyl)-2-methylpropyl]-2-N-methyl-1H-pyrrole-2,4-dicarboxamide?
The InChIKey is HRGBKHVLODEHFZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H20ClN3O2/c1-10(2)15(12-6-4-5-7-13(12)18)21(3)17(23)14-8-11(9-20-14)16(19)22/h4-10,15,20H,1-3H3,(H2,19,22)/t15-/m0/s1.
What are the key properties of 2-N-[(1S)-1-(2-chlorophenyl)-2-methylpropyl]-2-N-methyl-1H-pyrrole-2,4-dicarboxamide?
2-N-[(1S)-1-(2-chlorophenyl)-2-methylpropyl]-2-N-methyl-1H-pyrrole-2,4-dicarboxamide has a molecular weight of 333.82 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(1S)-1-(2-chlorophenyl)-2-methylpropyl]-2-N-methyl-1H-pyrrole-2,4-dicarboxamide is sourced from PubChem (CID 96528879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).