3-nitro-N-[(4-propoxyphenyl)methyl]benzamide

C17H18N2O4 — CID 71822488

IUPAC3-nitro-N-[(4-propoxyphenyl)methyl]benzamide
SMILESCCCOc1ccc(CNC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H18N2O4/c1-2-10-23-16-8-6-13(7-9-16)12-18-17(20)14-4-3-5-15(11-14)19(21)22/h3-9,11H,2,10,12H2,1H3,(H,18,20)
InChIKeyZCINOJYCZGZTTA-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.31
Rot. Bonds7

About 3-nitro-N-[(4-propoxyphenyl)methyl]benzamide

3-nitro-N-[(4-propoxyphenyl)methyl]benzamide (PubChem CID 71822488) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 3-nitro-N-[(4-propoxyphenyl)methyl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[(4-propoxyphenyl)methyl]benzamide
PubChem CID71822488
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name3-nitro-N-[(4-propoxyphenyl)methyl]benzamide
SMILESCCCOc1ccc(CNC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H18N2O4/c1-2-10-23-16-8-6-13(7-9-16)12-18-17(20)14-4-3-5-15(11-14)19(21)22/h3-9,11H,2,10,12H2,1H3,(H,18,20)
InChIKeyZCINOJYCZGZTTA-UHFFFAOYSA-N
XLogP3.31
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.31
H-Bond Donors ≤ 51
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

N-[(4-butoxy-3-methoxyphenyl)methyl]-3-nitrobenzamide
CID 39971484
N-benzyl-3-nitro(11C)benzamide
CID 71606846
N-[(4-fluorophenyl)methyl]-3-nitrobenzamide
CID 737682
N-[3-(3-nitrophenoxy)propyl]-4-propoxybenzamide
CID 44764822
2-(4-ethoxyphenoxy)ethyl 2-[(3-nitrobenzoyl)amino]acetate
CID 9269466
(3S)-3-[(3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate
CID 7044662
3-nitro-N-(4-pentoxyphenyl)benzamide
CID 2281129
N-[(4-aminophenyl)methyl]-3-propoxybenzamide
CID 62921372
N-[(4-propan-2-yloxyphenyl)methyl]-3-propoxybenzamide
CID 43911104
1-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-nitrophenyl)urea
CID 38283099
N-[[4-(2-methylpropanoylamino)phenyl]methyl]-3-nitrobenzamide
CID 18277729
1-[(E)-(3-nitrophenyl)methylideneamino]-3-[(4-propoxyphenyl)methyl]thiourea
CID 45057196

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[(4-propoxyphenyl)methyl]benzamide?
The IUPAC name of 3-nitro-N-[(4-propoxyphenyl)methyl]benzamide (CID 71822488) is 3-nitro-N-[(4-propoxyphenyl)methyl]benzamide.
What is the SMILES notation for 3-nitro-N-[(4-propoxyphenyl)methyl]benzamide?
The canonical SMILES for 3-nitro-N-[(4-propoxyphenyl)methyl]benzamide is CCCOc1ccc(CNC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 3-nitro-N-[(4-propoxyphenyl)methyl]benzamide?
The InChIKey is ZCINOJYCZGZTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-2-10-23-16-8-6-13(7-9-16)12-18-17(20)14-4-3-5-15(11-14)19(21)22/h3-9,11H,2,10,12H2,1H3,(H,18,20).
What are the key properties of 3-nitro-N-[(4-propoxyphenyl)methyl]benzamide?
3-nitro-N-[(4-propoxyphenyl)methyl]benzamide has a molecular weight of 314.34 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[(4-propoxyphenyl)methyl]benzamide is sourced from PubChem (CID 71822488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).