4-bromo-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-nitrobenzamide

C18H17BrN2O4 — CID 9298751

IUPAC4-bromo-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-nitrobenzamide
SMILESCOc1ccc(CN(C(=O)c2ccc(Br)c([N+](=O)[O-])c2)C2CC2)cc1
InChIInChI=1S/C18H17BrN2O4/c1-25-15-7-2-12(3-8-15)11-20(14-5-6-14)18(22)13-4-9-16(19)17(10-13)21(23)24/h2-4,7-10,14H,5-6,11H2,1H3
InChIKeyQZWXWRUWYCXMHQ-UHFFFAOYSA-N
MW405.25 g/mol
LogP4.17
Rot. Bonds6

About 4-bromo-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-nitrobenzamide

4-bromo-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-nitrobenzamide (PubChem CID 9298751) has the molecular formula C18H17BrN2O4 and a molecular weight of 405.25 g/mol. Its IUPAC name is 4-bromo-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-bromo-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-nitrobenzamide
PubChem CID9298751
Molecular FormulaC18H17BrN2O4
Molecular Weight405.25 g/mol
Exact Mass404.04
IUPAC Name4-bromo-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-nitrobenzamide
SMILESCOc1ccc(CN(C(=O)c2ccc(Br)c([N+](=O)[O-])c2)C2CC2)cc1
InChIInChI=1S/C18H17BrN2O4/c1-25-15-7-2-12(3-8-15)11-20(14-5-6-14)18(22)13-4-9-16(19)17(10-13)21(23)24/h2-4,7-10,14H,5-6,11H2,1H3
InChIKeyQZWXWRUWYCXMHQ-UHFFFAOYSA-N
XLogP4.17
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.25
LogP ≤ 54.17
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-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 34860647
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-methyl-4-nitrobenzamide
CID 9298269
N-cyclopropyl-4-ethoxy-N-[(4-methoxyphenyl)methyl]-3-nitrobenzamide
CID 9299408
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-4-nitrobenzamide
CID 9298236
N-benzyl-N-cyclopropyl-4-methoxy-3-nitrobenzamide
CID 25486643
N-cyclopropyl-4-methoxy-3-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 17495591
4-chloro-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-nitrobenzamide
CID 9298244
ethyl 2-[(4-bromo-3-nitrobenzoyl)-cyclopropylamino]acetate
CID 78904452
1-[4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-nitrophenyl]ethanone
CID 55393971
4-chloro-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]benzamide
CID 78811592
4-(aminomethyl)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]benzamide
CID 119272533
methyl 4-[cyclopropyl-[(4-methoxyphenyl)methyl]carbamoyl]benzoate
CID 9298633

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-nitrobenzamide?
The IUPAC name of 4-bromo-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-nitrobenzamide (CID 9298751) is 4-bromo-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-bromo-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-nitrobenzamide?
The canonical SMILES for 4-bromo-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-nitrobenzamide is COc1ccc(CN(C(=O)c2ccc(Br)c([N+](=O)[O-])c2)C2CC2)cc1.
What is the InChIKey of 4-bromo-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-nitrobenzamide?
The InChIKey is QZWXWRUWYCXMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O4/c1-25-15-7-2-12(3-8-15)11-20(14-5-6-14)18(22)13-4-9-16(19)17(10-13)21(23)24/h2-4,7-10,14H,5-6,11H2,1H3.
What are the key properties of 4-bromo-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-nitrobenzamide?
4-bromo-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-nitrobenzamide has a molecular weight of 405.25 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 9298751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).