4-bromo-N-methyl-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide

C14H18BrN3O3 — CID 63207696

IUPAC4-bromo-N-methyl-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCN(CCN1CCCC1)C(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C14H18BrN3O3/c1-16(8-9-17-6-2-3-7-17)14(19)11-4-5-12(15)13(10-11)18(20)21/h4-5,10H,2-3,6-9H2,1H3
InChIKeyCEBQVFUBPFMTGK-UHFFFAOYSA-N
MW356.22 g/mol
LogP2.53
Rot. Bonds5

About 4-bromo-N-methyl-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide

4-bromo-N-methyl-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 63207696) has the molecular formula C14H18BrN3O3 and a molecular weight of 356.22 g/mol. Its IUPAC name is 4-bromo-N-methyl-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

Compound Name4-bromo-N-methyl-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide
PubChem CID63207696
Molecular FormulaC14H18BrN3O3
Molecular Weight356.22 g/mol
Exact Mass355.05
IUPAC Name4-bromo-N-methyl-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCN(CCN1CCCC1)C(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C14H18BrN3O3/c1-16(8-9-17-6-2-3-7-17)14(19)11-4-5-12(15)13(10-11)18(20)21/h4-5,10H,2-3,6-9H2,1H3
InChIKeyCEBQVFUBPFMTGK-UHFFFAOYSA-N
XLogP2.53
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 52.53
H-Bond Donors ≤ 50
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-[(4-bromo-3-nitrobenzoyl)-methylamino]acetic acid
CID 43239793
4-bromo-N-(cyclopentylmethyl)-N-methyl-3-nitrobenzamide
CID 63632321
4-bromo-N-(2-ethoxyethyl)-N-methyl-3-nitrobenzamide
CID 81058314
4-bromo-N-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzamide
CID 115968403
3-hydroxy-4-iodo-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 104628289
N-methyl-N-(2-piperidin-1-ylethyl)-1,3-benzodioxole-5-carboxamide
CID 110752384
4-bromo-N,N-dibutyl-3-nitrobenzamide
CID 43244140
N,2,3-trimethyl-N-(2-pyrrolidin-1-ylethyl)quinoxaline-6-carboxamide
CID 110753524
(4-bromo-3-nitrophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 43392538
2-fluoro-N-methyl-5-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 63207742
[4-[methyl(2-pyrrolidin-1-ylethyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 56509611
1-(4-bromo-3-nitrophenyl)-2-(dimethylamino)ethanone
CID 170896011

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-methyl-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide?
The IUPAC name of 4-bromo-N-methyl-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 63207696) is 4-bromo-N-methyl-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide.
What is the SMILES notation for 4-bromo-N-methyl-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide?
The canonical SMILES for 4-bromo-N-methyl-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide is CN(CCN1CCCC1)C(=O)c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 4-bromo-N-methyl-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide?
The InChIKey is CEBQVFUBPFMTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O3/c1-16(8-9-17-6-2-3-7-17)14(19)11-4-5-12(15)13(10-11)18(20)21/h4-5,10H,2-3,6-9H2,1H3.
What are the key properties of 4-bromo-N-methyl-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide?
4-bromo-N-methyl-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 356.22 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-methyl-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 63207696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).