4-butoxy-3,5-dichloro-N-(2-methyl-5-nitrophenyl)benzamide

C18H18Cl2N2O4 — CID 18848350

IUPAC4-butoxy-3,5-dichloro-N-(2-methyl-5-nitrophenyl)benzamide
SMILESCCCCOc1c(Cl)cc(C(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1Cl
InChIInChI=1S/C18H18Cl2N2O4/c1-3-4-7-26-17-14(19)8-12(9-15(17)20)18(23)21-16-10-13(22(24)25)6-5-11(16)2/h5-6,8-10H,3-4,7H2,1-2H3,(H,21,23)
InChIKeyHEGVJVUEAWRLRX-UHFFFAOYSA-N
MW397.26 g/mol
LogP5.64
Rot. Bonds7

About 4-butoxy-3,5-dichloro-N-(2-methyl-5-nitrophenyl)benzamide

4-butoxy-3,5-dichloro-N-(2-methyl-5-nitrophenyl)benzamide (PubChem CID 18848350) has the molecular formula C18H18Cl2N2O4 and a molecular weight of 397.26 g/mol. Its IUPAC name is 4-butoxy-3,5-dichloro-N-(2-methyl-5-nitrophenyl)benzamide.

Molecular Properties

Compound Name4-butoxy-3,5-dichloro-N-(2-methyl-5-nitrophenyl)benzamide
PubChem CID18848350
Molecular FormulaC18H18Cl2N2O4
Molecular Weight397.26 g/mol
Exact Mass396.06
IUPAC Name4-butoxy-3,5-dichloro-N-(2-methyl-5-nitrophenyl)benzamide
SMILESCCCCOc1c(Cl)cc(C(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1Cl
InChIInChI=1S/C18H18Cl2N2O4/c1-3-4-7-26-17-14(19)8-12(9-15(17)20)18(23)21-16-10-13(22(24)25)6-5-11(16)2/h5-6,8-10H,3-4,7H2,1-2H3,(H,21,23)
InChIKeyHEGVJVUEAWRLRX-UHFFFAOYSA-N
XLogP5.64
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.26
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

4-butoxy-N-(2-methyl-5-nitrophenyl)benzamide
CID 2246098
3-chloro-4,5-dimethoxy-N-(2-methyl-5-nitrophenyl)benzamide
CID 26576594
4-heptoxy-N-(2-methyl-5-nitrophenyl)benzamide
CID 4950611
3,5-dichloro-N-(2-chloro-4-nitrophenyl)-4-ethoxybenzamide
CID 2977495
3,5-dichloro-4-heptoxy-N-(3-nitrophenyl)benzamide
CID 18848538
3,5-dichloro-4-hexoxy-N-(2-nitrophenyl)benzamide
CID 18848461
N-(5-amino-2-methylphenyl)-4-butoxy-3-chloro-5-methoxybenzamide
CID 120569162
4-butoxy-N-(2-methyl-4-nitrophenyl)benzamide
CID 4936149
3,5-dichloro-4-ethoxy-N-(4-nitrophenyl)benzamide
CID 2934653
3-amino-N-(2-methyl-5-nitrophenyl)-4-propoxybenzamide
CID 110499809
4-ethyl-N-(2-methyl-5-nitrophenyl)benzamide
CID 17102238
4-butoxy-N-(5-chloro-2-methyl-4-nitrophenyl)benzamide
CID 17102214

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-3,5-dichloro-N-(2-methyl-5-nitrophenyl)benzamide?
The IUPAC name of 4-butoxy-3,5-dichloro-N-(2-methyl-5-nitrophenyl)benzamide (CID 18848350) is 4-butoxy-3,5-dichloro-N-(2-methyl-5-nitrophenyl)benzamide.
What is the SMILES notation for 4-butoxy-3,5-dichloro-N-(2-methyl-5-nitrophenyl)benzamide?
The canonical SMILES for 4-butoxy-3,5-dichloro-N-(2-methyl-5-nitrophenyl)benzamide is CCCCOc1c(Cl)cc(C(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1Cl.
What is the InChIKey of 4-butoxy-3,5-dichloro-N-(2-methyl-5-nitrophenyl)benzamide?
The InChIKey is HEGVJVUEAWRLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2O4/c1-3-4-7-26-17-14(19)8-12(9-15(17)20)18(23)21-16-10-13(22(24)25)6-5-11(16)2/h5-6,8-10H,3-4,7H2,1-2H3,(H,21,23).
What are the key properties of 4-butoxy-3,5-dichloro-N-(2-methyl-5-nitrophenyl)benzamide?
4-butoxy-3,5-dichloro-N-(2-methyl-5-nitrophenyl)benzamide has a molecular weight of 397.26 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-3,5-dichloro-N-(2-methyl-5-nitrophenyl)benzamide is sourced from PubChem (CID 18848350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).