4-butoxy-N-(4-methoxy-3,5-dinitrophenyl)benzamide

C18H19N3O7 — CID 17050202

IUPAC4-butoxy-N-(4-methoxy-3,5-dinitrophenyl)benzamide
SMILESCCCCOc1ccc(C(=O)Nc2cc([N+](=O)[O-])c(OC)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H19N3O7/c1-3-4-9-28-14-7-5-12(6-8-14)18(22)19-13-10-15(20(23)24)17(27-2)16(11-13)21(25)26/h5-8,10-11H,3-4,9H2,1-2H3,(H,19,22)
InChIKeyGCILNVOVAKTJNB-UHFFFAOYSA-N
MW389.36 g/mol
LogP3.94
Rot. Bonds9

About 4-butoxy-N-(4-methoxy-3,5-dinitrophenyl)benzamide

4-butoxy-N-(4-methoxy-3,5-dinitrophenyl)benzamide (PubChem CID 17050202) has the molecular formula C18H19N3O7 and a molecular weight of 389.36 g/mol. Its IUPAC name is 4-butoxy-N-(4-methoxy-3,5-dinitrophenyl)benzamide.

Molecular Properties

Compound Name4-butoxy-N-(4-methoxy-3,5-dinitrophenyl)benzamide
PubChem CID17050202
Molecular FormulaC18H19N3O7
Molecular Weight389.36 g/mol
Exact Mass389.12
IUPAC Name4-butoxy-N-(4-methoxy-3,5-dinitrophenyl)benzamide
SMILESCCCCOc1ccc(C(=O)Nc2cc([N+](=O)[O-])c(OC)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H19N3O7/c1-3-4-9-28-14-7-5-12(6-8-14)18(22)19-13-10-15(20(23)24)17(27-2)16(11-13)21(25)26/h5-8,10-11H,3-4,9H2,1-2H3,(H,19,22)
InChIKeyGCILNVOVAKTJNB-UHFFFAOYSA-N
XLogP3.94
TPSA133.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-(4-methoxy-3,5-dinitrophenyl)-3,4-dimethylbenzamide
CID 17050362
3-bromo-N-(4-methoxy-3,5-dinitrophenyl)benzamide
CID 17358287
4-methoxy-N-(2-nitro-4-propoxyphenyl)benzamide
CID 110492988
4-butoxy-N-(5-chloro-2-methyl-4-nitrophenyl)benzamide
CID 17102214
N-(4-methoxyphenyl)-4-octoxybenzamide
CID 71343101
3,5-dichloro-4-methoxy-N-(4-methoxy-3,5-dinitrophenyl)benzamide
CID 17050523
2-(4-bromophenoxy)-N-(4-methoxy-3,5-dinitrophenyl)acetamide
CID 17050066
N-(3,5-dihydroxyphenyl)-4-dodecoxybenzamide
CID 91741143
4-hexoxy-N-(2-methoxy-4-nitrophenyl)benzamide
CID 19170787
2,4-dimethoxy-N-(4-methoxy-3,5-dinitrophenyl)benzamide
CID 5304694
sodium 4-[(4-butoxybenzoyl)amino]benzoate
CID 23690385
4-butoxy-N-(2-methyl-5-nitrophenyl)benzamide
CID 2246098

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-(4-methoxy-3,5-dinitrophenyl)benzamide?
The IUPAC name of 4-butoxy-N-(4-methoxy-3,5-dinitrophenyl)benzamide (CID 17050202) is 4-butoxy-N-(4-methoxy-3,5-dinitrophenyl)benzamide.
What is the SMILES notation for 4-butoxy-N-(4-methoxy-3,5-dinitrophenyl)benzamide?
The canonical SMILES for 4-butoxy-N-(4-methoxy-3,5-dinitrophenyl)benzamide is CCCCOc1ccc(C(=O)Nc2cc([N+](=O)[O-])c(OC)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-butoxy-N-(4-methoxy-3,5-dinitrophenyl)benzamide?
The InChIKey is GCILNVOVAKTJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O7/c1-3-4-9-28-14-7-5-12(6-8-14)18(22)19-13-10-15(20(23)24)17(27-2)16(11-13)21(25)26/h5-8,10-11H,3-4,9H2,1-2H3,(H,19,22).
What are the key properties of 4-butoxy-N-(4-methoxy-3,5-dinitrophenyl)benzamide?
4-butoxy-N-(4-methoxy-3,5-dinitrophenyl)benzamide has a molecular weight of 389.36 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-(4-methoxy-3,5-dinitrophenyl)benzamide is sourced from PubChem (CID 17050202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).