2-iodo-4-nitro-N-(piperidin-3-ylmethyl)benzamide

C13H16IN3O3 — CID 119464595

IUPAC2-iodo-4-nitro-N-(piperidin-3-ylmethyl)benzamide
SMILESO=C(NCC1CCCNC1)c1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C13H16IN3O3/c14-12-6-10(17(19)20)3-4-11(12)13(18)16-8-9-2-1-5-15-7-9/h3-4,6,9,15H,1-2,5,7-8H2,(H,16,18)
InChIKeyIMNKUUROKFFVFW-UHFFFAOYSA-N
MW389.19 g/mol
LogP1.93
Rot. Bonds4

About 2-iodo-4-nitro-N-(piperidin-3-ylmethyl)benzamide

2-iodo-4-nitro-N-(piperidin-3-ylmethyl)benzamide (PubChem CID 119464595) has the molecular formula C13H16IN3O3 and a molecular weight of 389.19 g/mol. Its IUPAC name is 2-iodo-4-nitro-N-(piperidin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name2-iodo-4-nitro-N-(piperidin-3-ylmethyl)benzamide
PubChem CID119464595
Molecular FormulaC13H16IN3O3
Molecular Weight389.19 g/mol
Exact Mass389.02
IUPAC Name2-iodo-4-nitro-N-(piperidin-3-ylmethyl)benzamide
SMILESO=C(NCC1CCCNC1)c1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C13H16IN3O3/c14-12-6-10(17(19)20)3-4-11(12)13(18)16-8-9-2-1-5-15-7-9/h3-4,6,9,15H,1-2,5,7-8H2,(H,16,18)
InChIKeyIMNKUUROKFFVFW-UHFFFAOYSA-N
XLogP1.93
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.19
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-nitro-N-(piperidin-3-ylmethyl)benzamide;hydrochloride
CID 119462651
2-fluoro-4-nitro-N-(piperidin-3-ylmethyl)benzamide;hydrochloride
CID 119463599
2-methoxy-5-nitro-N-(piperidin-3-ylmethyl)benzamide
CID 119464316
5-nitro-N-(piperidin-3-ylmethyl)-1-benzothiophene-2-carboxamide
CID 119461374
2-bromo-4-nitro-N-(2-piperidin-3-ylethyl)benzamide
CID 119557297
2-iodo-5-methyl-N-(piperidin-3-ylmethyl)benzamide
CID 119461515
1-methyl-3-(4-nitrophenyl)-N-(piperidin-3-ylmethyl)pyrazole-4-carboxamide
CID 119460752
4-nitro-N-(pyrrolidin-3-ylmethyl)benzamide
CID 80564436
3-(3-nitrophenyl)-N-(piperidin-3-ylmethyl)propanamide
CID 119460321
2-amino-N-(cyclobutylmethyl)-5-nitrobenzamide
CID 62061126
5-fluoro-3-methyl-2-nitro-N-(piperidin-3-ylmethyl)benzamide
CID 119464062
2-amino-N-(cyclohexylmethyl)-5-nitrobenzamide
CID 62154778

Frequently Asked Questions

What is the IUPAC name of 2-iodo-4-nitro-N-(piperidin-3-ylmethyl)benzamide?
The IUPAC name of 2-iodo-4-nitro-N-(piperidin-3-ylmethyl)benzamide (CID 119464595) is 2-iodo-4-nitro-N-(piperidin-3-ylmethyl)benzamide.
What is the SMILES notation for 2-iodo-4-nitro-N-(piperidin-3-ylmethyl)benzamide?
The canonical SMILES for 2-iodo-4-nitro-N-(piperidin-3-ylmethyl)benzamide is O=C(NCC1CCCNC1)c1ccc([N+](=O)[O-])cc1I.
What is the InChIKey of 2-iodo-4-nitro-N-(piperidin-3-ylmethyl)benzamide?
The InChIKey is IMNKUUROKFFVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16IN3O3/c14-12-6-10(17(19)20)3-4-11(12)13(18)16-8-9-2-1-5-15-7-9/h3-4,6,9,15H,1-2,5,7-8H2,(H,16,18).
What are the key properties of 2-iodo-4-nitro-N-(piperidin-3-ylmethyl)benzamide?
2-iodo-4-nitro-N-(piperidin-3-ylmethyl)benzamide has a molecular weight of 389.19 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-4-nitro-N-(piperidin-3-ylmethyl)benzamide is sourced from PubChem (CID 119464595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).