2-chloro-N-(1-ethyl-4,4-dimethylpyrrolidin-3-yl)-4-nitrobenzamide

C15H20ClN3O3 — CID 136561634

IUPAC2-chloro-N-(1-ethyl-4,4-dimethylpyrrolidin-3-yl)-4-nitrobenzamide
SMILESCCN1CC(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)C(C)(C)C1
InChIInChI=1S/C15H20ClN3O3/c1-4-18-8-13(15(2,3)9-18)17-14(20)11-6-5-10(19(21)22)7-12(11)16/h5-7,13H,4,8-9H2,1-3H3,(H,17,20)
InChIKeyNGGDQGWVSIHNRS-UHFFFAOYSA-N
MW325.80 g/mol
LogP2.71
Rot. Bonds4

About 2-chloro-N-(1-ethyl-4,4-dimethylpyrrolidin-3-yl)-4-nitrobenzamide

2-chloro-N-(1-ethyl-4,4-dimethylpyrrolidin-3-yl)-4-nitrobenzamide (PubChem CID 136561634) has the molecular formula C15H20ClN3O3 and a molecular weight of 325.80 g/mol. Its IUPAC name is 2-chloro-N-(1-ethyl-4,4-dimethylpyrrolidin-3-yl)-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-(1-ethyl-4,4-dimethylpyrrolidin-3-yl)-4-nitrobenzamide
PubChem CID136561634
Molecular FormulaC15H20ClN3O3
Molecular Weight325.80 g/mol
Exact Mass325.12
IUPAC Name2-chloro-N-(1-ethyl-4,4-dimethylpyrrolidin-3-yl)-4-nitrobenzamide
SMILESCCN1CC(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)C(C)(C)C1
InChIInChI=1S/C15H20ClN3O3/c1-4-18-8-13(15(2,3)9-18)17-14(20)11-6-5-10(19(21)22)7-12(11)16/h5-7,13H,4,8-9H2,1-3H3,(H,17,20)
InChIKeyNGGDQGWVSIHNRS-UHFFFAOYSA-N
XLogP2.71
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-nitrobenzamide
CID 63737968
2-chloro-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-nitrobenzamide
CID 103742297
2-chloro-N-(1-ethylpiperidin-4-yl)-5-nitrobenzamide
CID 61053666
2-chloro-N-(4-methylcyclohexyl)-4-nitrobenzamide
CID 4611426
2-chloro-N-(3,5-dimethylcyclohexyl)-4-nitrobenzamide
CID 64723347
2-chloro-N-cycloheptyl-4-nitrobenzamide
CID 732198
2-chloro-N-[(1-methylcyclohexyl)methyl]-4-nitrobenzamide
CID 103753304
N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-chloro-4-nitrobenzamide
CID 11892754
2-chloro-N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-4-nitrobenzamide
CID 60574124
2-chloro-N-(2-ethylbutyl)-4-nitrobenzamide
CID 113232033
2-chloro-N-(3-methylbutyl)-4-nitrobenzamide
CID 874406
2-[[(2-chloro-4-nitrobenzoyl)amino]methyl]butanoic acid
CID 65219125

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-ethyl-4,4-dimethylpyrrolidin-3-yl)-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-(1-ethyl-4,4-dimethylpyrrolidin-3-yl)-4-nitrobenzamide (CID 136561634) is 2-chloro-N-(1-ethyl-4,4-dimethylpyrrolidin-3-yl)-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-(1-ethyl-4,4-dimethylpyrrolidin-3-yl)-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-(1-ethyl-4,4-dimethylpyrrolidin-3-yl)-4-nitrobenzamide is CCN1CC(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)C(C)(C)C1.
What is the InChIKey of 2-chloro-N-(1-ethyl-4,4-dimethylpyrrolidin-3-yl)-4-nitrobenzamide?
The InChIKey is NGGDQGWVSIHNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O3/c1-4-18-8-13(15(2,3)9-18)17-14(20)11-6-5-10(19(21)22)7-12(11)16/h5-7,13H,4,8-9H2,1-3H3,(H,17,20).
What are the key properties of 2-chloro-N-(1-ethyl-4,4-dimethylpyrrolidin-3-yl)-4-nitrobenzamide?
2-chloro-N-(1-ethyl-4,4-dimethylpyrrolidin-3-yl)-4-nitrobenzamide has a molecular weight of 325.80 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1-ethyl-4,4-dimethylpyrrolidin-3-yl)-4-nitrobenzamide is sourced from PubChem (CID 136561634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).