1-N-[1-(4-chlorophenyl)-3,3-dimethylbutyl]-2-N-cyclopropylpyrrolidine-1,2-dicarboxamide

C21H30ClN3O2 — CID 166183655

IUPAC1-N-[1-(4-chlorophenyl)-3,3-dimethylbutyl]-2-N-cyclopropylpyrrolidine-1,2-dicarboxamide
SMILESCC(C)(C)CC(NC(=O)N1CCCC1C(=O)NC1CC1)c1ccc(Cl)cc1
InChIInChI=1S/C21H30ClN3O2/c1-21(2,3)13-17(14-6-8-15(22)9-7-14)24-20(27)25-12-4-5-18(25)19(26)23-16-10-11-16/h6-9,16-18H,4-5,10-13H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyNCNXPAGPDONHFG-UHFFFAOYSA-N
MW391.94 g/mol
LogP4.27
Rot. Bonds5

About 1-N-[1-(4-chlorophenyl)-3,3-dimethylbutyl]-2-N-cyclopropylpyrrolidine-1,2-dicarboxamide

1-N-[1-(4-chlorophenyl)-3,3-dimethylbutyl]-2-N-cyclopropylpyrrolidine-1,2-dicarboxamide (PubChem CID 166183655) has the molecular formula C21H30ClN3O2 and a molecular weight of 391.94 g/mol. Its IUPAC name is 1-N-[1-(4-chlorophenyl)-3,3-dimethylbutyl]-2-N-cyclopropylpyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name1-N-[1-(4-chlorophenyl)-3,3-dimethylbutyl]-2-N-cyclopropylpyrrolidine-1,2-dicarboxamide
PubChem CID166183655
Molecular FormulaC21H30ClN3O2
Molecular Weight391.94 g/mol
Exact Mass391.20
IUPAC Name1-N-[1-(4-chlorophenyl)-3,3-dimethylbutyl]-2-N-cyclopropylpyrrolidine-1,2-dicarboxamide
SMILESCC(C)(C)CC(NC(=O)N1CCCC1C(=O)NC1CC1)c1ccc(Cl)cc1
InChIInChI=1S/C21H30ClN3O2/c1-21(2,3)13-17(14-6-8-15(22)9-7-14)24-20(27)25-12-4-5-18(25)19(26)23-16-10-11-16/h6-9,16-18H,4-5,10-13H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyNCNXPAGPDONHFG-UHFFFAOYSA-N
XLogP4.27
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.94
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-N-cyclopropyl-1-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrrolidine-1,2-dicarboxamide
CID 97242091
2-N-cyclopropyl-1-N-(1,4-diphenylbutyl)pyrrolidine-1,2-dicarboxamide
CID 112834732
1-(2-chloro-2-phenylacetyl)-N-cyclopropylpyrrolidine-2-carboxamide
CID 60948630
1-N-(4-chlorophenyl)-2-N-propan-2-ylpyrrolidine-1,2-dicarboxamide
CID 3219672
(2S)-N-(4-tert-butylcyclohexyl)-1-(4-chlorophenyl)pyrrolidine-2-carboxamide
CID 46844122
(2S)-1-acetyl-N-cyclopropylpyrrolidine-2-carboxamide
CID 143443492
N-cyclopropyl-1-[2-(4-propan-2-ylphenoxy)acetyl]pyrrolidine-2-carboxamide
CID 86924418
(2S)-N-(4-benzamidocyclohexyl)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide
CID 51071442
tert-butyl (2S)-2-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 51968674
(2R)-2-N-cyclopropyl-1-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)propyl]pyrrolidine-1,2-dicarboxamide
CID 97242019
(2S)-1-N-[(1R)-1-cyclopentyl-2,2,2-trifluoroethyl]-2-N-cyclopropylpyrrolidine-1,2-dicarboxamide
CID 124591348
1-acetyl-N-[(4-chlorophenyl)-phenylmethyl]pyrrolidine-2-carboxamide
CID 78798467

Frequently Asked Questions

What is the IUPAC name of 1-N-[1-(4-chlorophenyl)-3,3-dimethylbutyl]-2-N-cyclopropylpyrrolidine-1,2-dicarboxamide?
The IUPAC name of 1-N-[1-(4-chlorophenyl)-3,3-dimethylbutyl]-2-N-cyclopropylpyrrolidine-1,2-dicarboxamide (CID 166183655) is 1-N-[1-(4-chlorophenyl)-3,3-dimethylbutyl]-2-N-cyclopropylpyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for 1-N-[1-(4-chlorophenyl)-3,3-dimethylbutyl]-2-N-cyclopropylpyrrolidine-1,2-dicarboxamide?
The canonical SMILES for 1-N-[1-(4-chlorophenyl)-3,3-dimethylbutyl]-2-N-cyclopropylpyrrolidine-1,2-dicarboxamide is CC(C)(C)CC(NC(=O)N1CCCC1C(=O)NC1CC1)c1ccc(Cl)cc1.
What is the InChIKey of 1-N-[1-(4-chlorophenyl)-3,3-dimethylbutyl]-2-N-cyclopropylpyrrolidine-1,2-dicarboxamide?
The InChIKey is NCNXPAGPDONHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN3O2/c1-21(2,3)13-17(14-6-8-15(22)9-7-14)24-20(27)25-12-4-5-18(25)19(26)23-16-10-11-16/h6-9,16-18H,4-5,10-13H2,1-3H3,(H,23,26)(H,24,27).
What are the key properties of 1-N-[1-(4-chlorophenyl)-3,3-dimethylbutyl]-2-N-cyclopropylpyrrolidine-1,2-dicarboxamide?
1-N-[1-(4-chlorophenyl)-3,3-dimethylbutyl]-2-N-cyclopropylpyrrolidine-1,2-dicarboxamide has a molecular weight of 391.94 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[1-(4-chlorophenyl)-3,3-dimethylbutyl]-2-N-cyclopropylpyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 166183655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).