4-amino-2-chloro-N-[(2S)-3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]cyclohexa-1,5-diene-1-carboxamide

C17H26ClN3O2 — CID 70640675

IUPAC4-amino-2-chloro-N-[(2S)-3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]cyclohexa-1,5-diene-1-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C1=C(Cl)CC(N)C=C1)C(=O)N1CCCC1
InChIInChI=1S/C17H26ClN3O2/c1-17(2,3)14(16(23)21-8-4-5-9-21)20-15(22)12-7-6-11(19)10-13(12)18/h6-7,11,14H,4-5,8-10,19H2,1-3H3,(H,20,22)/t11?,14-/m1/s1
InChIKeyNAHHZCOJMXLBKQ-SBXXRYSUSA-N
MW339.87 g/mol
LogP1.92
Rot. Bonds3

About 4-amino-2-chloro-N-[(2S)-3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]cyclohexa-1,5-diene-1-carboxamide

4-amino-2-chloro-N-[(2S)-3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]cyclohexa-1,5-diene-1-carboxamide (PubChem CID 70640675) has the molecular formula C17H26ClN3O2 and a molecular weight of 339.87 g/mol. Its IUPAC name is 4-amino-2-chloro-N-[(2S)-3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name4-amino-2-chloro-N-[(2S)-3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]cyclohexa-1,5-diene-1-carboxamide
PubChem CID70640675
Molecular FormulaC17H26ClN3O2
Molecular Weight339.87 g/mol
Exact Mass339.17
IUPAC Name4-amino-2-chloro-N-[(2S)-3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]cyclohexa-1,5-diene-1-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C1=C(Cl)CC(N)C=C1)C(=O)N1CCCC1
InChIInChI=1S/C17H26ClN3O2/c1-17(2,3)14(16(23)21-8-4-5-9-21)20-15(22)12-7-6-11(19)10-13(12)18/h6-7,11,14H,4-5,8-10,19H2,1-3H3,(H,20,22)/t11?,14-/m1/s1
InChIKeyNAHHZCOJMXLBKQ-SBXXRYSUSA-N
XLogP1.92
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.87
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-acetamido-2-chloro-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,5-diene-1-carboxamide
CID 70640676
2-chloro-3-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,5-diene-1-carboxamide
CID 70640690
2-chloro-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,5-diene-1-carboxamide
CID 70805231
6-amino-2-chloro-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]cyclohexa-1,5-diene-1-carboxamide
CID 70805275
4-amino-2-chloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclohexa-1,5-diene-1-carboxamide
CID 88275200
2-chloro-3-ethyl-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]cyclohexa-1,5-diene-1-carboxamide
CID 88870969
(2S)-1-[(2S)-2-[(4-amino-2-chlorocyclohexa-1,5-diene-1-carbonyl)amino]-3,3-dimethylbutanoyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide
CID 88870973
(2S)-1-[(2S)-2-[(2-chlorocyclohexa-1,5-diene-1-carbonyl)amino]-3-methylbutanoyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide
CID 88984985
2-chloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(2-methylpropanoylamino)cyclohexa-1,5-diene-1-carboxamide
CID 88985084
2-chloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-methylcyclohexa-1,5-diene-1-carboxamide
CID 88985143
4,5-dichloro-N-[2-[3-(ethylamino)pyrrolidin-1-yl]-2-oxoethyl]cyclohexa-1,5-diene-1-carboxamide
CID 89272450
N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)tricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
CID 141292850

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-chloro-N-[(2S)-3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of 4-amino-2-chloro-N-[(2S)-3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]cyclohexa-1,5-diene-1-carboxamide (CID 70640675) is 4-amino-2-chloro-N-[(2S)-3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for 4-amino-2-chloro-N-[(2S)-3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for 4-amino-2-chloro-N-[(2S)-3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]cyclohexa-1,5-diene-1-carboxamide is CC(C)(C)[C@H](NC(=O)C1=C(Cl)CC(N)C=C1)C(=O)N1CCCC1.
What is the InChIKey of 4-amino-2-chloro-N-[(2S)-3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is NAHHZCOJMXLBKQ-SBXXRYSUSA-N. The full InChI is InChI=1S/C17H26ClN3O2/c1-17(2,3)14(16(23)21-8-4-5-9-21)20-15(22)12-7-6-11(19)10-13(12)18/h6-7,11,14H,4-5,8-10,19H2,1-3H3,(H,20,22)/t11?,14-/m1/s1.
What are the key properties of 4-amino-2-chloro-N-[(2S)-3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]cyclohexa-1,5-diene-1-carboxamide?
4-amino-2-chloro-N-[(2S)-3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 339.87 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-chloro-N-[(2S)-3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 70640675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).