N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-nitrobenzamide

C17H17ClN2O5 — CID 47063327

IUPACN-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-nitrobenzamide
SMILESCCOc1c(Cl)cc(CNC(=O)c2cccc([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C17H17ClN2O5/c1-3-25-16-14(18)7-11(8-15(16)24-2)10-19-17(21)12-5-4-6-13(9-12)20(22)23/h4-9H,3,10H2,1-2H3,(H,19,21)
InChIKeyUIHQBXRYIWBCGH-UHFFFAOYSA-N
MW364.79 g/mol
LogP3.59
Rot. Bonds7

About N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-nitrobenzamide

N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-nitrobenzamide (PubChem CID 47063327) has the molecular formula C17H17ClN2O5 and a molecular weight of 364.79 g/mol. Its IUPAC name is N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-nitrobenzamide
PubChem CID47063327
Molecular FormulaC17H17ClN2O5
Molecular Weight364.79 g/mol
Exact Mass364.08
IUPAC NameN-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-nitrobenzamide
SMILESCCOc1c(Cl)cc(CNC(=O)c2cccc([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C17H17ClN2O5/c1-3-25-16-14(18)7-11(8-15(16)24-2)10-19-17(21)12-5-4-6-13(9-12)20(22)23/h4-9H,3,10H2,1-2H3,(H,19,21)
InChIKeyUIHQBXRYIWBCGH-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

N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-methylsulfonylbenzamide
CID 47063310
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 60533347
N-[(4-butoxy-3-methoxyphenyl)methyl]-3-nitrobenzamide
CID 39971484
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-(phenylcarbamoylamino)benzamide
CID 55949411
1,3-bis[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]urea
CID 166185875
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-5-methyl-4-nitrothiophene-2-carboxamide
CID 55892007
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(2-nitroanilino)propanamide
CID 55891492
3-chloro-N-[(3,5-difluorophenyl)methyl]-4-ethoxy-5-methoxybenzamide
CID 37392157
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine
CID 4722308
3-amino-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propanamide
CID 119293697
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2,5-dimethoxybenzamide
CID 55892382
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 124545500

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-nitrobenzamide?
The IUPAC name of N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-nitrobenzamide (CID 47063327) is N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-nitrobenzamide.
What is the SMILES notation for N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-nitrobenzamide?
The canonical SMILES for N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-nitrobenzamide is CCOc1c(Cl)cc(CNC(=O)c2cccc([N+](=O)[O-])c2)cc1OC.
What is the InChIKey of N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-nitrobenzamide?
The InChIKey is UIHQBXRYIWBCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O5/c1-3-25-16-14(18)7-11(8-15(16)24-2)10-19-17(21)12-5-4-6-13(9-12)20(22)23/h4-9H,3,10H2,1-2H3,(H,19,21).
What are the key properties of N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-nitrobenzamide?
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-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-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 47063327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).