N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(methylamino)-3-nitrobenzamide

C18H21N3O5 — CID 9151136

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-4-(methylamino)-3-nitrobenzamide
SMILESCNc1ccc(C(=O)NCCc2ccc(OC)c(OC)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O5/c1-19-14-6-5-13(11-15(14)21(23)24)18(22)20-9-8-12-4-7-16(25-2)17(10-12)26-3/h4-7,10-11,19H,8-9H2,1-3H3,(H,20,22)
InChIKeyGXPSZIMOXKTWJR-UHFFFAOYSA-N
MW359.38 g/mol
LogP2.63
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(methylamino)-3-nitrobenzamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(methylamino)-3-nitrobenzamide (PubChem CID 9151136) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(methylamino)-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-(methylamino)-3-nitrobenzamide
PubChem CID9151136
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-(methylamino)-3-nitrobenzamide
SMILESCNc1ccc(C(=O)NCCc2ccc(OC)c(OC)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O5/c1-19-14-6-5-13(11-15(14)21(23)24)18(22)20-9-8-12-4-7-16(25-2)17(10-12)26-3/h4-7,10-11,19H,8-9H2,1-3H3,(H,20,22)
InChIKeyGXPSZIMOXKTWJR-UHFFFAOYSA-N
XLogP2.63
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262499
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-3-nitrobenzamide
CID 9392573
N-[3-(3,4-dimethoxyphenyl)propyl]-4-methyl-3-nitrobenzamide
CID 48586348
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 2930417
N-[2-(3-chlorophenyl)ethyl]-4-methoxy-3-nitrobenzamide
CID 27838571
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-2-nitrobenzamide
CID 47845610
N-[3-(3,4-dimethoxyphenyl)propyl]-3,4-dimethoxybenzamide
CID 14118389
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478338
4-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide;hydrochloride
CID 119263813
N-[(4-fluorophenyl)methyl]-4-(methylamino)-3-nitrobenzamide
CID 7406793
4-(difluoromethoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methoxybenzamide
CID 9246064
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-4-nitropyrazole-3-carboxamide
CID 19262996

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(methylamino)-3-nitrobenzamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(methylamino)-3-nitrobenzamide (CID 9151136) is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(methylamino)-3-nitrobenzamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(methylamino)-3-nitrobenzamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(methylamino)-3-nitrobenzamide is CNc1ccc(C(=O)NCCc2ccc(OC)c(OC)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(methylamino)-3-nitrobenzamide?
The InChIKey is GXPSZIMOXKTWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-19-14-6-5-13(11-15(14)21(23)24)18(22)20-9-8-12-4-7-16(25-2)17(10-12)26-3/h4-7,10-11,19H,8-9H2,1-3H3,(H,20,22).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(methylamino)-3-nitrobenzamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(methylamino)-3-nitrobenzamide has a molecular weight of 359.38 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(methylamino)-3-nitrobenzamide is sourced from PubChem (CID 9151136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).