N-[(3-chlorophenyl)methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide

C17H17ClN2O5 — CID 9402079

IUPACN-[(3-chlorophenyl)methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
SMILESCCOc1cc(C(=O)NCc2cccc(Cl)c2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C17H17ClN2O5/c1-3-25-16-8-13(14(20(22)23)9-15(16)24-2)17(21)19-10-11-5-4-6-12(18)7-11/h4-9H,3,10H2,1-2H3,(H,19,21)
InChIKeyZGQLCUSGJUJQKU-UHFFFAOYSA-N
MW364.79 g/mol
LogP3.59
Rot. Bonds7

About N-[(3-chlorophenyl)methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide

N-[(3-chlorophenyl)methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide (PubChem CID 9402079) has the molecular formula C17H17ClN2O5 and a molecular weight of 364.79 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
PubChem CID9402079
Molecular FormulaC17H17ClN2O5
Molecular Weight364.79 g/mol
Exact Mass364.08
IUPAC NameN-[(3-chlorophenyl)methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
SMILESCCOc1cc(C(=O)NCc2cccc(Cl)c2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C17H17ClN2O5/c1-3-25-16-8-13(14(20(22)23)9-15(16)24-2)17(21)19-10-11-5-4-6-12(18)7-11/h4-9H,3,10H2,1-2H3,(H,19,21)
InChIKeyZGQLCUSGJUJQKU-UHFFFAOYSA-N
XLogP3.59
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.79
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-ethoxy-N-[(3-ethoxyphenyl)methyl]-4-methoxy-2-nitrobenzamide
CID 55745361
4-ethoxy-5-methoxy-N-[(2-methoxy-4-pyridinyl)methyl]-2-nitrobenzamide
CID 55539218
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 26953131
N-benzyl-5-methoxy-2-nitro-4-phenylmethoxybenzamide
CID 139213694
5-ethoxy-4-methoxy-N-[(6-methoxy-3-pyridinyl)methyl]-2-nitrobenzamide
CID 16962072
4-ethoxy-N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-5-methoxy-2-nitrobenzamide
CID 55746037
N-[(3-chlorophenyl)methyl]-3-ethoxy-4-methoxybenzamide
CID 51158727
N-(4-chloro-2-fluorophenyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 18200168
4-ethoxy-5-methoxy-2-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 42044515
N-butyl-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 36711005
N-[2-(benzylsulfamoyl)ethyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 55795890
N-[(4-butoxy-3-methoxyphenyl)methyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 55706342

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide (CID 9402079) is N-[(3-chlorophenyl)methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide is CCOc1cc(C(=O)NCc2cccc(Cl)c2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide?
The InChIKey is ZGQLCUSGJUJQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O5/c1-3-25-16-8-13(14(20(22)23)9-15(16)24-2)17(21)19-10-11-5-4-6-12(18)7-11/h4-9H,3,10H2,1-2H3,(H,19,21).
What are the key properties of N-[(3-chlorophenyl)methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide?
N-[(3-chlorophenyl)methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide has a molecular weight of 364.79 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide is sourced from PubChem (CID 9402079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).