2-chloro-N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-4-nitrobenzamide

C17H24ClN3O3 — CID 60574124

IUPAC2-chloro-N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-4-nitrobenzamide
SMILESCC1CC(C)CN(CC(C)NC(=O)c2ccc([N+](=O)[O-])cc2Cl)C1
InChIInChI=1S/C17H24ClN3O3/c1-11-6-12(2)9-20(8-11)10-13(3)19-17(22)15-5-4-14(21(23)24)7-16(15)18/h4-5,7,11-13H,6,8-10H2,1-3H3,(H,19,22)
InChIKeyIQOPPFMLRDXKET-UHFFFAOYSA-N
MW353.85 g/mol
LogP3.34
Rot. Bonds5

About 2-chloro-N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-4-nitrobenzamide

2-chloro-N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-4-nitrobenzamide (PubChem CID 60574124) has the molecular formula C17H24ClN3O3 and a molecular weight of 353.85 g/mol. Its IUPAC name is 2-chloro-N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-4-nitrobenzamide
PubChem CID60574124
Molecular FormulaC17H24ClN3O3
Molecular Weight353.85 g/mol
Exact Mass353.15
IUPAC Name2-chloro-N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-4-nitrobenzamide
SMILESCC1CC(C)CN(CC(C)NC(=O)c2ccc([N+](=O)[O-])cc2Cl)C1
InChIInChI=1S/C17H24ClN3O3/c1-11-6-12(2)9-20(8-11)10-13(3)19-17(22)15-5-4-14(21(23)24)7-16(15)18/h4-5,7,11-13H,6,8-10H2,1-3H3,(H,19,22)
InChIKeyIQOPPFMLRDXKET-UHFFFAOYSA-N
XLogP3.34
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 53.34
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

4-chloro-N-[(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-2-fluorobenzamide
CID 98726755
2,4-dichloro-N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-5-fluorobenzamide
CID 60573604
2-chloro-N-(1-methylsulfinylpropan-2-yl)-4-nitrobenzamide
CID 113415401
2-chloro-N-(3,5-dimethylcyclohexyl)-4-nitrobenzamide
CID 64723347
2-chloro-N-[1-(dimethylamino)-1-oxopropan-2-yl]-4-nitrobenzamide
CID 47148658
2-chloro-N-(1,3-dihydroxypropan-2-yl)-4-nitrobenzamide
CID 65312867
2-chloro-N-(3-methylbutyl)-4-nitrobenzamide
CID 874406
2-chloro-N-(1-hydroxypropan-2-yl)-5-nitrobenzamide
CID 43419368
N-[(2R)-butan-2-yl]-2-chloro-5-nitrobenzamide
CID 40537964
2-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-nitrobenzamide
CID 63737968
2-[(2-chloro-4-nitrobenzoyl)amino]-3-hydroxybutanoic acid
CID 43238714
2-chloro-N-(4-methylcyclohexyl)-4-nitrobenzamide
CID 4611426

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-4-nitrobenzamide (CID 60574124) is 2-chloro-N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-4-nitrobenzamide is CC1CC(C)CN(CC(C)NC(=O)c2ccc([N+](=O)[O-])cc2Cl)C1.
What is the InChIKey of 2-chloro-N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-4-nitrobenzamide?
The InChIKey is IQOPPFMLRDXKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O3/c1-11-6-12(2)9-20(8-11)10-13(3)19-17(22)15-5-4-14(21(23)24)7-16(15)18/h4-5,7,11-13H,6,8-10H2,1-3H3,(H,19,22).
What are the key properties of 2-chloro-N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-4-nitrobenzamide?
2-chloro-N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-4-nitrobenzamide has a molecular weight of 353.85 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 60574124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).