4-chloro-N-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-nitrobenzamide

C15H20ClN3O4 — CID 95285833

IUPAC4-chloro-N-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-nitrobenzamide
SMILESCOCCN1CCC[C@H]1CNC(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20ClN3O4/c1-23-8-7-18-6-2-3-12(18)10-17-15(20)13-5-4-11(16)9-14(13)19(21)22/h4-5,9,12H,2-3,6-8,10H2,1H3,(H,17,20)/t12-/m0/s1
InChIKeyHSJMBMTZDNNJAV-LBPRGKRZSA-N
MW341.80 g/mol
LogP2.09
Rot. Bonds7

About 4-chloro-N-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-nitrobenzamide

4-chloro-N-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-nitrobenzamide (PubChem CID 95285833) has the molecular formula C15H20ClN3O4 and a molecular weight of 341.80 g/mol. Its IUPAC name is 4-chloro-N-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-nitrobenzamide
PubChem CID95285833
Molecular FormulaC15H20ClN3O4
Molecular Weight341.80 g/mol
Exact Mass341.11
IUPAC Name4-chloro-N-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-nitrobenzamide
SMILESCOCCN1CCC[C@H]1CNC(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20ClN3O4/c1-23-8-7-18-6-2-3-12(18)10-17-15(20)13-5-4-11(16)9-14(13)19(21)22/h4-5,9,12H,2-3,6-8,10H2,1H3,(H,17,20)/t12-/m0/s1
InChIKeyHSJMBMTZDNNJAV-LBPRGKRZSA-N
XLogP2.09
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-chloro-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-2-nitrobenzamide
CID 95330193
2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-nitropyridine-4-carboxamide
CID 103732194
N-[(3-bromocyclohexyl)methyl]-4-chloro-2-nitrobenzamide
CID 106132707
5-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluorobenzamide
CID 47136529
4-chloro-2-nitro-N-(3-piperidin-1-ylpropyl)benzamide
CID 43020133
4-chloro-2-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 789164
4-chloro-N-[2-(cycloheptylamino)ethyl]-2-nitrobenzamide
CID 119619506
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-5-ethylsulfonyl-2-methoxy-4-nitrobenzamide
CID 92951004
2-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitropyridine-4-carboxamide
CID 103733781
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methyl-4-nitrobenzamide
CID 84926786
(4-chloro-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66262380
cyclohexyl 2-[(4-chloro-2-nitrobenzoyl)amino]acetate
CID 69349258

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-nitrobenzamide?
The IUPAC name of 4-chloro-N-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-nitrobenzamide (CID 95285833) is 4-chloro-N-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-nitrobenzamide is COCCN1CCC[C@H]1CNC(=O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-N-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-nitrobenzamide?
The InChIKey is HSJMBMTZDNNJAV-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20ClN3O4/c1-23-8-7-18-6-2-3-12(18)10-17-15(20)13-5-4-11(16)9-14(13)19(21)22/h4-5,9,12H,2-3,6-8,10H2,1H3,(H,17,20)/t12-/m0/s1.
What are the key properties of 4-chloro-N-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-nitrobenzamide?
4-chloro-N-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-nitrobenzamide has a molecular weight of 341.80 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-nitrobenzamide is sourced from PubChem (CID 95285833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).