N-[(4-butoxy-3-methoxyphenyl)methyl]-3-nitrobenzamide

C19H22N2O5 — CID 39971484

IUPACN-[(4-butoxy-3-methoxyphenyl)methyl]-3-nitrobenzamide
SMILESCCCCOc1ccc(CNC(=O)c2cccc([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C19H22N2O5/c1-3-4-10-26-17-9-8-14(11-18(17)25-2)13-20-19(22)15-6-5-7-16(12-15)21(23)24/h5-9,11-12H,3-4,10,13H2,1-2H3,(H,20,22)
InChIKeyZIKDFVVIKUQRAU-UHFFFAOYSA-N
MW358.39 g/mol
LogP3.71
Rot. Bonds9

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

N-[(4-butoxy-3-methoxyphenyl)methyl]-3-nitrobenzamide (PubChem CID 39971484) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is N-[(4-butoxy-3-methoxyphenyl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(4-butoxy-3-methoxyphenyl)methyl]-3-nitrobenzamide
PubChem CID39971484
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC NameN-[(4-butoxy-3-methoxyphenyl)methyl]-3-nitrobenzamide
SMILESCCCCOc1ccc(CNC(=O)c2cccc([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C19H22N2O5/c1-3-4-10-26-17-9-8-14(11-18(17)25-2)13-20-19(22)15-6-5-7-16(12-15)21(23)24/h5-9,11-12H,3-4,10,13H2,1-2H3,(H,20,22)
InChIKeyZIKDFVVIKUQRAU-UHFFFAOYSA-N
XLogP3.71
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-butoxy-3-methoxyphenyl)methyl]-2-methoxy-5-nitrobenzamide
CID 39971109
3-nitro-N-[(4-propoxyphenyl)methyl]benzamide
CID 71822488
N-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 9269013
N-[(4-butoxy-3-methoxyphenyl)methyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 55706342
1-N-butyl-3-N-[(3,4-dimethoxyphenyl)methyl]benzene-1,3-dicarboxamide
CID 109051107
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-nitrobenzamide
CID 47063327
4-butoxy-3-methoxy-N-(2-methoxy-5-nitrophenyl)benzamide
CID 2213710
N-[(3,4-dimethoxyphenyl)methyl]-3-(3-nitrophenyl)but-2-enamide
CID 57309385
N-[(4-butoxy-3-methoxyphenyl)methyl]-2-hydroxybenzamide
CID 39971450
N-[(3-methoxy-4-propoxyphenyl)methyl]-4-propoxybenzamide
CID 54777018
4-hexoxy-N-[(3-methoxy-4-propoxyphenyl)methyl]benzamide
CID 54776997
N-[2-(3,4-diethoxyphenyl)ethyl]-3-nitrobenzamide
CID 8781305

Frequently Asked Questions

What is the IUPAC name of N-[(4-butoxy-3-methoxyphenyl)methyl]-3-nitrobenzamide?
The IUPAC name of N-[(4-butoxy-3-methoxyphenyl)methyl]-3-nitrobenzamide (CID 39971484) is N-[(4-butoxy-3-methoxyphenyl)methyl]-3-nitrobenzamide.
What is the SMILES notation for N-[(4-butoxy-3-methoxyphenyl)methyl]-3-nitrobenzamide?
The canonical SMILES for N-[(4-butoxy-3-methoxyphenyl)methyl]-3-nitrobenzamide is CCCCOc1ccc(CNC(=O)c2cccc([N+](=O)[O-])c2)cc1OC.
What is the InChIKey of N-[(4-butoxy-3-methoxyphenyl)methyl]-3-nitrobenzamide?
The InChIKey is ZIKDFVVIKUQRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5/c1-3-4-10-26-17-9-8-14(11-18(17)25-2)13-20-19(22)15-6-5-7-16(12-15)21(23)24/h5-9,11-12H,3-4,10,13H2,1-2H3,(H,20,22).
What are the key properties of N-[(4-butoxy-3-methoxyphenyl)methyl]-3-nitrobenzamide?
N-[(4-butoxy-3-methoxyphenyl)methyl]-3-nitrobenzamide has a molecular weight of 358.39 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butoxy-3-methoxyphenyl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 39971484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).