3-[(4-ethoxyphenoxy)methyl]-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide

C21H22N4O5 — CID 19574757

IUPAC3-[(4-ethoxyphenoxy)methyl]-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
SMILESCCOc1ccc(OCc2cccc(C(=O)NCCn3cc([N+](=O)[O-])cn3)c2)cc1
InChIInChI=1S/C21H22N4O5/c1-2-29-19-6-8-20(9-7-19)30-15-16-4-3-5-17(12-16)21(26)22-10-11-24-14-18(13-23-24)25(27)28/h3-9,12-14H,2,10-11,15H2,1H3,(H,22,26)
InChIKeyZMGBGYWJOARTNS-UHFFFAOYSA-N
MW410.43 g/mol
LogP3.20
Rot. Bonds10

About 3-[(4-ethoxyphenoxy)methyl]-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide

3-[(4-ethoxyphenoxy)methyl]-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide (PubChem CID 19574757) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is 3-[(4-ethoxyphenoxy)methyl]-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-[(4-ethoxyphenoxy)methyl]-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
PubChem CID19574757
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC Name3-[(4-ethoxyphenoxy)methyl]-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
SMILESCCOc1ccc(OCc2cccc(C(=O)NCCn3cc([N+](=O)[O-])cn3)c2)cc1
InChIInChI=1S/C21H22N4O5/c1-2-29-19-6-8-20(9-7-19)30-15-16-4-3-5-17(12-16)21(26)22-10-11-24-14-18(13-23-24)25(27)28/h3-9,12-14H,2,10-11,15H2,1H3,(H,22,26)
InChIKeyZMGBGYWJOARTNS-UHFFFAOYSA-N
XLogP3.20
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[2-(4-bromopyrazol-1-yl)ethyl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide
CID 19282819
N-[2-(4-nitropyrazol-1-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide
CID 19574724
3-cyano-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
CID 19281842
N-[2-(4-bromopyrazol-1-yl)ethyl]-3-[(4-tert-butylphenoxy)methyl]benzamide
CID 19282948
3-[(4-bromophenoxy)methyl]-N-[2-(4-chloropyrazol-1-yl)ethyl]benzamide
CID 19283361
3,4-dimethyl-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
CID 19281829
4-methoxy-3-nitro-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
CID 19574736
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(4-nitrophenoxy)methyl]benzamide
CID 19323103
1-(4-ethoxyphenyl)-2-(4-nitropyrazol-1-yl)ethanone
CID 60732931
N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 19516042
3-[(4-ethoxyphenoxy)methyl]-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]benzamide
CID 19410156
N-[2-(4-nitropyrazol-1-yl)ethyl]-4-phenylbenzamide
CID 19281844

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethoxyphenoxy)methyl]-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide?
The IUPAC name of 3-[(4-ethoxyphenoxy)methyl]-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide (CID 19574757) is 3-[(4-ethoxyphenoxy)methyl]-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide.
What is the SMILES notation for 3-[(4-ethoxyphenoxy)methyl]-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide?
The canonical SMILES for 3-[(4-ethoxyphenoxy)methyl]-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide is CCOc1ccc(OCc2cccc(C(=O)NCCn3cc([N+](=O)[O-])cn3)c2)cc1.
What is the InChIKey of 3-[(4-ethoxyphenoxy)methyl]-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide?
The InChIKey is ZMGBGYWJOARTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5/c1-2-29-19-6-8-20(9-7-19)30-15-16-4-3-5-17(12-16)21(26)22-10-11-24-14-18(13-23-24)25(27)28/h3-9,12-14H,2,10-11,15H2,1H3,(H,22,26).
What are the key properties of 3-[(4-ethoxyphenoxy)methyl]-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide?
3-[(4-ethoxyphenoxy)methyl]-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide has a molecular weight of 410.43 g/mol, XLogP of 3.20, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethoxyphenoxy)methyl]-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide is sourced from PubChem (CID 19574757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).