4-[methyl-[2-(3-methylphenoxy)ethyl]amino]-3-nitrobenzamide

C17H19N3O4 — CID 26448917

IUPAC4-[methyl-[2-(3-methylphenoxy)ethyl]amino]-3-nitrobenzamide
SMILESCc1cccc(OCCN(C)c2ccc(C(N)=O)cc2[N+](=O)[O-])c1
InChIInChI=1S/C17H19N3O4/c1-12-4-3-5-14(10-12)24-9-8-19(2)15-7-6-13(17(18)21)11-16(15)20(22)23/h3-7,10-11H,8-9H2,1-2H3,(H2,18,21)
InChIKeyBKFMDULZMOTXTE-UHFFFAOYSA-N
MW329.36 g/mol
LogP2.52
Rot. Bonds7

About 4-[methyl-[2-(3-methylphenoxy)ethyl]amino]-3-nitrobenzamide

4-[methyl-[2-(3-methylphenoxy)ethyl]amino]-3-nitrobenzamide (PubChem CID 26448917) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is 4-[methyl-[2-(3-methylphenoxy)ethyl]amino]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[methyl-[2-(3-methylphenoxy)ethyl]amino]-3-nitrobenzamide
PubChem CID26448917
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name4-[methyl-[2-(3-methylphenoxy)ethyl]amino]-3-nitrobenzamide
SMILESCc1cccc(OCCN(C)c2ccc(C(N)=O)cc2[N+](=O)[O-])c1
InChIInChI=1S/C17H19N3O4/c1-12-4-3-5-14(10-12)24-9-8-19(2)15-7-6-13(17(18)21)11-16(15)20(22)23/h3-7,10-11H,8-9H2,1-2H3,(H2,18,21)
InChIKeyBKFMDULZMOTXTE-UHFFFAOYSA-N
XLogP2.52
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.52
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

ethyl 3-(4-carbamoyl-N-methyl-2-nitroanilino)propanoate
CID 62007159
1-[4-[2-(4-chlorophenoxy)ethyl-methylamino]-3-nitrophenyl]ethanone
CID 9183786
N-methyl-N-[2-(3-methylphenoxy)ethyl]-3-nitropyridin-2-amine
CID 26448919
2-(3-methylphenoxy)ethyl 4-methyl-3-nitrobenzoate
CID 2628355
4-[2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26995365
4-[benzyl(methyl)amino]-3-nitrobenzamide
CID 4883612
1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanone
CID 61038514
4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-nitrobenzamide
CID 4663817
N-(2-methoxyethyl)-N,4-dimethyl-2-nitroaniline
CID 143918275
2-(3-methylphenoxy)ethyl 2-methyl-3-nitrobenzoate
CID 2564217
4-[(3,4-difluorophenyl)methyl-methylamino]-3-nitrobenzamide
CID 39985138
1-[2-(3-methylphenoxy)ethoxy]-2-nitrobenzene
CID 112781476

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[2-(3-methylphenoxy)ethyl]amino]-3-nitrobenzamide?
The IUPAC name of 4-[methyl-[2-(3-methylphenoxy)ethyl]amino]-3-nitrobenzamide (CID 26448917) is 4-[methyl-[2-(3-methylphenoxy)ethyl]amino]-3-nitrobenzamide.
What is the SMILES notation for 4-[methyl-[2-(3-methylphenoxy)ethyl]amino]-3-nitrobenzamide?
The canonical SMILES for 4-[methyl-[2-(3-methylphenoxy)ethyl]amino]-3-nitrobenzamide is Cc1cccc(OCCN(C)c2ccc(C(N)=O)cc2[N+](=O)[O-])c1.
What is the InChIKey of 4-[methyl-[2-(3-methylphenoxy)ethyl]amino]-3-nitrobenzamide?
The InChIKey is BKFMDULZMOTXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-12-4-3-5-14(10-12)24-9-8-19(2)15-7-6-13(17(18)21)11-16(15)20(22)23/h3-7,10-11H,8-9H2,1-2H3,(H2,18,21).
What are the key properties of 4-[methyl-[2-(3-methylphenoxy)ethyl]amino]-3-nitrobenzamide?
4-[methyl-[2-(3-methylphenoxy)ethyl]amino]-3-nitrobenzamide has a molecular weight of 329.36 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[2-(3-methylphenoxy)ethyl]amino]-3-nitrobenzamide is sourced from PubChem (CID 26448917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).