1-[4-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-3-nitrophenyl]ethanone

C19H22N2O5 — CID 9113301

IUPAC1-[4-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-3-nitrophenyl]ethanone
SMILESCCOc1ccc(CN(C)c2ccc(C(C)=O)cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C19H22N2O5/c1-5-26-18-9-6-14(10-19(18)25-4)12-20(3)16-8-7-15(13(2)22)11-17(16)21(23)24/h6-11H,5,12H2,1-4H3
InChIKeyTWBRPGJBWWNZOQ-UHFFFAOYSA-N
MW358.39 g/mol
LogP3.84
Rot. Bonds8

About 1-[4-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-3-nitrophenyl]ethanone

1-[4-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-3-nitrophenyl]ethanone (PubChem CID 9113301) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is 1-[4-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-3-nitrophenyl]ethanone
PubChem CID9113301
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Name1-[4-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-3-nitrophenyl]ethanone
SMILESCCOc1ccc(CN(C)c2ccc(C(C)=O)cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C19H22N2O5/c1-5-26-18-9-6-14(10-19(18)25-4)12-20(3)16-8-7-15(13(2)22)11-17(16)21(23)24/h6-11H,5,12H2,1-4H3
InChIKeyTWBRPGJBWWNZOQ-UHFFFAOYSA-N
XLogP3.84
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.84
H-Bond Donors ≤ 50
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
2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-5-nitrobenzonitrile
CID 9113305
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2,4-dinitroaniline
CID 9182298
4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-nitrobenzamide
CID 4663817
1-[4-[furan-3-ylmethyl(methyl)amino]-3-nitrophenyl]ethanone
CID 47357912
1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanone
CID 61038514
1-[4-(4-acetyl-2-methoxyphenoxy)-3-nitrophenyl]ethanone
CID 9112488
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-3-nitrobenzamide
CID 9392573
1-[4-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-3-nitrophenyl]ethanone
CID 9338295
1-[4-[methyl(pyridin-2-ylmethyl)amino]-3-nitrophenyl]ethanone
CID 43565070
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methyl-4-methylsulfonyl-2-nitroaniline
CID 7922950
1-[4-[methyl-[(2-methylphenyl)methyl]amino]-3-nitrophenyl]ethanone
CID 9113751

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-3-nitrophenyl]ethanone (CID 9113301) is 1-[4-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-3-nitrophenyl]ethanone is CCOc1ccc(CN(C)c2ccc(C(C)=O)cc2[N+](=O)[O-])cc1OC.
What is the InChIKey of 1-[4-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-3-nitrophenyl]ethanone?
The InChIKey is TWBRPGJBWWNZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5/c1-5-26-18-9-6-14(10-19(18)25-4)12-20(3)16-8-7-15(13(2)22)11-17(16)21(23)24/h6-11H,5,12H2,1-4H3.
What are the key properties of 1-[4-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-3-nitrophenyl]ethanone?
1-[4-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-3-nitrophenyl]ethanone has a molecular weight of 358.39 g/mol, XLogP of 3.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-3-nitrophenyl]ethanone is sourced from PubChem (CID 9113301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).