N-[(4-butoxy-3-methoxyphenyl)methyl]-2-methoxy-5-nitrobenzamide

C20H24N2O6 — CID 39971109

IUPACN-[(4-butoxy-3-methoxyphenyl)methyl]-2-methoxy-5-nitrobenzamide
SMILESCCCCOc1ccc(CNC(=O)c2cc([N+](=O)[O-])ccc2OC)cc1OC
InChIInChI=1S/C20H24N2O6/c1-4-5-10-28-18-8-6-14(11-19(18)27-3)13-21-20(23)16-12-15(22(24)25)7-9-17(16)26-2/h6-9,11-12H,4-5,10,13H2,1-3H3,(H,21,23)
InChIKeyBRCUWSDTXWIWRD-UHFFFAOYSA-N
MW388.42 g/mol
LogP3.72
Rot. Bonds10

About N-[(4-butoxy-3-methoxyphenyl)methyl]-2-methoxy-5-nitrobenzamide

N-[(4-butoxy-3-methoxyphenyl)methyl]-2-methoxy-5-nitrobenzamide (PubChem CID 39971109) has the molecular formula C20H24N2O6 and a molecular weight of 388.42 g/mol. Its IUPAC name is N-[(4-butoxy-3-methoxyphenyl)methyl]-2-methoxy-5-nitrobenzamide.

Molecular Properties

Compound NameN-[(4-butoxy-3-methoxyphenyl)methyl]-2-methoxy-5-nitrobenzamide
PubChem CID39971109
Molecular FormulaC20H24N2O6
Molecular Weight388.42 g/mol
Exact Mass388.16
IUPAC NameN-[(4-butoxy-3-methoxyphenyl)methyl]-2-methoxy-5-nitrobenzamide
SMILESCCCCOc1ccc(CNC(=O)c2cc([N+](=O)[O-])ccc2OC)cc1OC
InChIInChI=1S/C20H24N2O6/c1-4-5-10-28-18-8-6-14(11-19(18)27-3)13-21-20(23)16-12-15(22(24)25)7-9-17(16)26-2/h6-9,11-12H,4-5,10,13H2,1-3H3,(H,21,23)
InChIKeyBRCUWSDTXWIWRD-UHFFFAOYSA-N
XLogP3.72
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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]-3-nitrobenzamide
CID 39971484
N-[(4-butoxy-3-methoxyphenyl)methyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 55706342
N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methoxy-5-nitrobenzamide
CID 55857984
N-[(4-butoxy-3-methoxyphenyl)methyl]-2-hydroxybenzamide
CID 39971450
N-[(4-butoxy-3-methoxyphenyl)methyl]-2,4-dimethoxybenzamide
CID 39971385
N-[(4-butoxy-3-methoxyphenyl)methyl]-2,4-dinitroaniline
CID 46762297
N-(3,4-dipropoxyphenyl)-2-methoxy-5-nitrobenzamide
CID 9376413
4-butoxy-3-methoxy-N-(2-methoxy-5-nitrophenyl)benzamide
CID 2213710
2-methoxy-5-nitro-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
CID 8546210
2-bromo-N-[(4-butoxy-3-methoxyphenyl)methyl]acetamide
CID 112547109
N-(3-ethoxypropyl)-2-methoxy-5-nitrobenzamide
CID 27680733
5-bromo-2-butoxy-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]benzamide
CID 54776790

Frequently Asked Questions

What is the IUPAC name of N-[(4-butoxy-3-methoxyphenyl)methyl]-2-methoxy-5-nitrobenzamide?
The IUPAC name of N-[(4-butoxy-3-methoxyphenyl)methyl]-2-methoxy-5-nitrobenzamide (CID 39971109) is N-[(4-butoxy-3-methoxyphenyl)methyl]-2-methoxy-5-nitrobenzamide.
What is the SMILES notation for N-[(4-butoxy-3-methoxyphenyl)methyl]-2-methoxy-5-nitrobenzamide?
The canonical SMILES for N-[(4-butoxy-3-methoxyphenyl)methyl]-2-methoxy-5-nitrobenzamide is CCCCOc1ccc(CNC(=O)c2cc([N+](=O)[O-])ccc2OC)cc1OC.
What is the InChIKey of N-[(4-butoxy-3-methoxyphenyl)methyl]-2-methoxy-5-nitrobenzamide?
The InChIKey is BRCUWSDTXWIWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O6/c1-4-5-10-28-18-8-6-14(11-19(18)27-3)13-21-20(23)16-12-15(22(24)25)7-9-17(16)26-2/h6-9,11-12H,4-5,10,13H2,1-3H3,(H,21,23).
What are the key properties of N-[(4-butoxy-3-methoxyphenyl)methyl]-2-methoxy-5-nitrobenzamide?
N-[(4-butoxy-3-methoxyphenyl)methyl]-2-methoxy-5-nitrobenzamide has a molecular weight of 388.42 g/mol, XLogP of 3.72, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butoxy-3-methoxyphenyl)methyl]-2-methoxy-5-nitrobenzamide is sourced from PubChem (CID 39971109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).