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

C18H21N3O5 — CID 4663817

IUPAC4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-nitrobenzamide
SMILESCOc1ccc(CCN(C)c2ccc(C(N)=O)cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C18H21N3O5/c1-20(9-8-12-4-7-16(25-2)17(10-12)26-3)14-6-5-13(18(19)22)11-15(14)21(23)24/h4-7,10-11H,8-9H2,1-3H3,(H2,19,22)
InChIKeyQYYNRMXLBRFTJW-UHFFFAOYSA-N
MW359.38 g/mol
LogP2.39
Rot. Bonds8

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

4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-nitrobenzamide (PubChem CID 4663817) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is 4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-nitrobenzamide
PubChem CID4663817
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Name4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-nitrobenzamide
SMILESCOc1ccc(CCN(C)c2ccc(C(N)=O)cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C18H21N3O5/c1-20(9-8-12-4-7-16(25-2)17(10-12)26-3)14-6-5-13(18(19)22)11-15(14)21(23)24/h4-7,10-11H,8-9H2,1-3H3,(H2,19,22)
InChIKeyQYYNRMXLBRFTJW-UHFFFAOYSA-N
XLogP2.39
TPSA107.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.39
H-Bond Donors ≤ 51
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

4-[(3,4-dimethoxyphenyl)methyl-methylamino]-3-nitro-N-propan-2-ylbenzamide
CID 46682288
ethyl 3-(4-carbamoyl-N-methyl-2-nitroanilino)propanoate
CID 62007159
1-[4-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-3-nitrophenyl]ethanone
CID 9113301
4-[benzyl(methyl)amino]-3-nitrobenzamide
CID 4883612
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-nitropyridin-1-ium-2-amine
CID 9311779
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2,4-dinitroaniline
CID 9182298
4-[(3,4-difluorophenyl)methyl-methylamino]-3-nitrobenzamide
CID 39985138
4-[methyl-[2-(3-methylphenoxy)ethyl]amino]-3-nitrobenzamide
CID 26448917
methyl 2-[[4-[methyl(2-phenylethyl)amino]-3-nitrobenzoyl]amino]acetate
CID 87015466
1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanone
CID 61038514
methyl 4-[2-chloroethyl(methyl)amino]-3-nitrobenzoate
CID 13450227
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-nitrobenzenesulfonamide
CID 26949005

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-nitrobenzamide?
The IUPAC name of 4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-nitrobenzamide (CID 4663817) is 4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-nitrobenzamide.
What is the SMILES notation for 4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-nitrobenzamide?
The canonical SMILES for 4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-nitrobenzamide is COc1ccc(CCN(C)c2ccc(C(N)=O)cc2[N+](=O)[O-])cc1OC.
What is the InChIKey of 4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-nitrobenzamide?
The InChIKey is QYYNRMXLBRFTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-20(9-8-12-4-7-16(25-2)17(10-12)26-3)14-6-5-13(18(19)22)11-15(14)21(23)24/h4-7,10-11H,8-9H2,1-3H3,(H2,19,22).
What are the key properties of 4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-nitrobenzamide?
4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-nitrobenzamide has a molecular weight of 359.38 g/mol, XLogP of 2.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-nitrobenzamide is sourced from PubChem (CID 4663817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).