2-bromo-N-methyl-5-nitro-N-(piperidin-2-ylmethyl)benzamide

C14H18BrN3O3 — CID 106627285

IUPAC2-bromo-N-methyl-5-nitro-N-(piperidin-2-ylmethyl)benzamide
SMILESCN(CC1CCCCN1)C(=O)c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C14H18BrN3O3/c1-17(9-10-4-2-3-7-16-10)14(19)12-8-11(18(20)21)5-6-13(12)15/h5-6,8,10,16H,2-4,7,9H2,1H3
InChIKeyXTYGRPVGVXPMAT-UHFFFAOYSA-N
MW356.22 g/mol
LogP2.57
Rot. Bonds4

About 2-bromo-N-methyl-5-nitro-N-(piperidin-2-ylmethyl)benzamide

2-bromo-N-methyl-5-nitro-N-(piperidin-2-ylmethyl)benzamide (PubChem CID 106627285) has the molecular formula C14H18BrN3O3 and a molecular weight of 356.22 g/mol. Its IUPAC name is 2-bromo-N-methyl-5-nitro-N-(piperidin-2-ylmethyl)benzamide.

Molecular Properties

Compound Name2-bromo-N-methyl-5-nitro-N-(piperidin-2-ylmethyl)benzamide
PubChem CID106627285
Molecular FormulaC14H18BrN3O3
Molecular Weight356.22 g/mol
Exact Mass355.05
IUPAC Name2-bromo-N-methyl-5-nitro-N-(piperidin-2-ylmethyl)benzamide
SMILESCN(CC1CCCCN1)C(=O)c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C14H18BrN3O3/c1-17(9-10-4-2-3-7-16-10)14(19)12-8-11(18(20)21)5-6-13(12)15/h5-6,8,10,16H,2-4,7,9H2,1H3
InChIKeyXTYGRPVGVXPMAT-UHFFFAOYSA-N
XLogP2.57
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 52.57
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-bromo-N,5-dimethyl-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106607476
2-bromo-N-methyl-5-nitro-N-(oxan-4-ylmethyl)benzamide
CID 63712474
2-bromo-N-methyl-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)benzamide
CID 106607367
2-bromo-5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzamide
CID 104971622
3-fluoro-N-methyl-5-nitro-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106607775
2,5-difluoro-N-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide
CID 107122710
4-bromo-N,2-dimethyl-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106608037
N-methyl-1-(4-nitrophenyl)-N-(piperidin-2-ylmethyl)ethanamine
CID 106623067
5-bromo-2-chloro-N-methyl-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106607717
2-bromo-N-cyclopropyl-4-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106640951
2-[ethyl(pyrrolidin-2-ylmethyl)amino]-5-nitrobenzamide
CID 106619376
N-[(2-bromo-4-nitrophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)propan-1-amine
CID 106615907

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-methyl-5-nitro-N-(piperidin-2-ylmethyl)benzamide?
The IUPAC name of 2-bromo-N-methyl-5-nitro-N-(piperidin-2-ylmethyl)benzamide (CID 106627285) is 2-bromo-N-methyl-5-nitro-N-(piperidin-2-ylmethyl)benzamide.
What is the SMILES notation for 2-bromo-N-methyl-5-nitro-N-(piperidin-2-ylmethyl)benzamide?
The canonical SMILES for 2-bromo-N-methyl-5-nitro-N-(piperidin-2-ylmethyl)benzamide is CN(CC1CCCCN1)C(=O)c1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of 2-bromo-N-methyl-5-nitro-N-(piperidin-2-ylmethyl)benzamide?
The InChIKey is XTYGRPVGVXPMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O3/c1-17(9-10-4-2-3-7-16-10)14(19)12-8-11(18(20)21)5-6-13(12)15/h5-6,8,10,16H,2-4,7,9H2,1H3.
What are the key properties of 2-bromo-N-methyl-5-nitro-N-(piperidin-2-ylmethyl)benzamide?
2-bromo-N-methyl-5-nitro-N-(piperidin-2-ylmethyl)benzamide has a molecular weight of 356.22 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-methyl-5-nitro-N-(piperidin-2-ylmethyl)benzamide is sourced from PubChem (CID 106627285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).