N-[4-(diethylamino)phenyl]-2-methoxy-5-nitrobenzamide

C18H21N3O4 — CID 46410238

IUPACN-[4-(diethylamino)phenyl]-2-methoxy-5-nitrobenzamide
SMILESCCN(CC)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2OC)cc1
InChIInChI=1S/C18H21N3O4/c1-4-20(5-2)14-8-6-13(7-9-14)19-18(22)16-12-15(21(23)24)10-11-17(16)25-3/h6-12H,4-5H2,1-3H3,(H,19,22)
InChIKeyDOBRKWIYJIHCGB-UHFFFAOYSA-N
MW343.38 g/mol
LogP3.70
Rot. Bonds7

About N-[4-(diethylamino)phenyl]-2-methoxy-5-nitrobenzamide

N-[4-(diethylamino)phenyl]-2-methoxy-5-nitrobenzamide (PubChem CID 46410238) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is N-[4-(diethylamino)phenyl]-2-methoxy-5-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(diethylamino)phenyl]-2-methoxy-5-nitrobenzamide
PubChem CID46410238
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC NameN-[4-(diethylamino)phenyl]-2-methoxy-5-nitrobenzamide
SMILESCCN(CC)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2OC)cc1
InChIInChI=1S/C18H21N3O4/c1-4-20(5-2)14-8-6-13(7-9-14)19-18(22)16-12-15(21(23)24)10-11-17(16)25-3/h6-12H,4-5H2,1-3H3,(H,19,22)
InChIKeyDOBRKWIYJIHCGB-UHFFFAOYSA-N
XLogP3.70
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-(diethylsulfamoyl)phenyl]-2-methoxy-5-nitrobenzamide
CID 9203751
N-[4-(diethylamino)phenyl]-N'-(2-methoxy-5-nitrophenyl)oxamide
CID 108530617
N-(4-chlorophenyl)-2-methoxy-5-nitrobenzamide
CID 9043665
2-methoxy-N-[4-(methylcarbamoyl)phenyl]-5-nitrobenzamide
CID 9158588
2-chloro-N-[4-(diethylamino)phenyl]-4-nitrobenzamide
CID 723709
N-(3,4-dipropoxyphenyl)-2-methoxy-5-nitrobenzamide
CID 9376413
2-ethoxy-N-(4-methoxyphenyl)-5-nitrobenzamide
CID 141452154
N-(4-fluoro-3-nitrophenyl)-2-methoxy-5-nitrobenzamide
CID 60606316
N-(4-methoxyphenyl)-5-nitro-2-propan-2-yloxybenzamide
CID 139678187
5-nitro-N-(4-nitrophenyl)-2-propan-2-yloxybenzamide
CID 139678197
2-chloro-N-[2-[[4-(diethylamino)phenyl]carbamoyl]phenyl]-4-nitrobenzamide
CID 30898786
2-methoxy-N-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]-5-nitrobenzamide
CID 46426545

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylamino)phenyl]-2-methoxy-5-nitrobenzamide?
The IUPAC name of N-[4-(diethylamino)phenyl]-2-methoxy-5-nitrobenzamide (CID 46410238) is N-[4-(diethylamino)phenyl]-2-methoxy-5-nitrobenzamide.
What is the SMILES notation for N-[4-(diethylamino)phenyl]-2-methoxy-5-nitrobenzamide?
The canonical SMILES for N-[4-(diethylamino)phenyl]-2-methoxy-5-nitrobenzamide is CCN(CC)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2OC)cc1.
What is the InChIKey of N-[4-(diethylamino)phenyl]-2-methoxy-5-nitrobenzamide?
The InChIKey is DOBRKWIYJIHCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-4-20(5-2)14-8-6-13(7-9-14)19-18(22)16-12-15(21(23)24)10-11-17(16)25-3/h6-12H,4-5H2,1-3H3,(H,19,22).
What are the key properties of N-[4-(diethylamino)phenyl]-2-methoxy-5-nitrobenzamide?
N-[4-(diethylamino)phenyl]-2-methoxy-5-nitrobenzamide has a molecular weight of 343.38 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylamino)phenyl]-2-methoxy-5-nitrobenzamide is sourced from PubChem (CID 46410238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).