2-chloro-N-(1-ethylpiperidin-4-yl)-5-nitrobenzamide

C14H18ClN3O3 — CID 61053666

IUPAC2-chloro-N-(1-ethylpiperidin-4-yl)-5-nitrobenzamide
SMILESCCN1CCC(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1
InChIInChI=1S/C14H18ClN3O3/c1-2-17-7-5-10(6-8-17)16-14(19)12-9-11(18(20)21)3-4-13(12)15/h3-4,9-10H,2,5-8H2,1H3,(H,16,19)
InChIKeyYJIRXJZVIMEESF-UHFFFAOYSA-N
MW311.77 g/mol
LogP2.46
Rot. Bonds4

About 2-chloro-N-(1-ethylpiperidin-4-yl)-5-nitrobenzamide

2-chloro-N-(1-ethylpiperidin-4-yl)-5-nitrobenzamide (PubChem CID 61053666) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is 2-chloro-N-(1-ethylpiperidin-4-yl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-(1-ethylpiperidin-4-yl)-5-nitrobenzamide
PubChem CID61053666
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC Name2-chloro-N-(1-ethylpiperidin-4-yl)-5-nitrobenzamide
SMILESCCN1CCC(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1
InChIInChI=1S/C14H18ClN3O3/c1-2-17-7-5-10(6-8-17)16-14(19)12-9-11(18(20)21)3-4-13(12)15/h3-4,9-10H,2,5-8H2,1H3,(H,16,19)
InChIKeyYJIRXJZVIMEESF-UHFFFAOYSA-N
XLogP2.46
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 52.46
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-[4-(methylamino)cyclohexyl]-5-nitrobenzamide
CID 79117755
2-chloro-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-5-nitrobenzamide
CID 95623046
1-(2-chloro-5-nitrophenyl)-3-(1-ethylpiperidin-4-yl)thiourea
CID 9095178
2,4-dichloro-N-(1-ethylpiperidin-4-yl)benzamide
CID 17174058
N-[1-(2-chloro-5-nitrobenzoyl)piperidin-4-yl]-2-methylbenzamide
CID 55688878
2-chloro-N-(3-methylcyclohexyl)-5-nitrobenzamide
CID 43244113
2-morpholin-4-yl-5-nitro-N-(1-propylpiperidin-4-yl)benzamide
CID 78809781
2-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-nitrobenzamide
CID 63737968
2-chloro-N-(4-methylcyclohexyl)-4-nitrobenzamide
CID 4611426
5-amino-2-chloro-N-(1-ethylpiperidin-3-yl)benzamide
CID 61170350
2-chloro-N-cycloheptyl-4-nitrobenzamide
CID 732198
2-amino-3-chloro-N-(1-ethylpiperidin-4-yl)benzamide
CID 115540437

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-ethylpiperidin-4-yl)-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-(1-ethylpiperidin-4-yl)-5-nitrobenzamide (CID 61053666) is 2-chloro-N-(1-ethylpiperidin-4-yl)-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-(1-ethylpiperidin-4-yl)-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-(1-ethylpiperidin-4-yl)-5-nitrobenzamide is CCN1CCC(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1.
What is the InChIKey of 2-chloro-N-(1-ethylpiperidin-4-yl)-5-nitrobenzamide?
The InChIKey is YJIRXJZVIMEESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3/c1-2-17-7-5-10(6-8-17)16-14(19)12-9-11(18(20)21)3-4-13(12)15/h3-4,9-10H,2,5-8H2,1H3,(H,16,19).
What are the key properties of 2-chloro-N-(1-ethylpiperidin-4-yl)-5-nitrobenzamide?
2-chloro-N-(1-ethylpiperidin-4-yl)-5-nitrobenzamide has a molecular weight of 311.77 g/mol, XLogP of 2.46, 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-ethylpiperidin-4-yl)-5-nitrobenzamide is sourced from PubChem (CID 61053666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).