[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate

C20H23N3O7 — CID 7262499

IUPAC[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
SMILESCNc1ccc(C(=O)OCC(=O)NCCc2ccc(OC)c(OC)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H23N3O7/c1-21-15-6-5-14(11-16(15)23(26)27)20(25)30-12-19(24)22-9-8-13-4-7-17(28-2)18(10-13)29-3/h4-7,10-11,21H,8-9,12H2,1-3H3,(H,22,24)
InChIKeyATQWWROZOPNNPW-UHFFFAOYSA-N
MW417.42 g/mol
LogP2.17
Rot. Bonds10

About [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate

[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate (PubChem CID 7262499) has the molecular formula C20H23N3O7 and a molecular weight of 417.42 g/mol. Its IUPAC name is [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
PubChem CID7262499
Molecular FormulaC20H23N3O7
Molecular Weight417.42 g/mol
Exact Mass417.15
IUPAC Name[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
SMILESCNc1ccc(C(=O)OCC(=O)NCCc2ccc(OC)c(OC)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H23N3O7/c1-21-15-6-5-14(11-16(15)23(26)27)20(25)30-12-19(24)22-9-8-13-4-7-17(28-2)18(10-13)29-3/h4-7,10-11,21H,8-9,12H2,1-3H3,(H,22,24)
InChIKeyATQWWROZOPNNPW-UHFFFAOYSA-N
XLogP2.17
TPSA129.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(methylamino)-3-nitrobenzamide
CID 9151136
[2-[2-[[2-(4-methoxy-3-nitrobenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 16796657
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-ethylbenzoate
CID 2607192
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7650631
[2-(4-carbamoylanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 4854763
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 42981020
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 5038321
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9388212
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 6-methylpyridine-3-carboxylate
CID 18151669
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 9064778
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-methoxy-3-nitrobenzoate
CID 2562080
[2-(2-methoxyethylamino)-2-oxoethyl] 2-[4-(methylamino)-3-nitrobenzoyl]benzoate
CID 7261632

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
The IUPAC name of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate (CID 7262499) is [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate.
What is the SMILES notation for [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
The canonical SMILES for [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate is CNc1ccc(C(=O)OCC(=O)NCCc2ccc(OC)c(OC)c2)cc1[N+](=O)[O-].
What is the InChIKey of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
The InChIKey is ATQWWROZOPNNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O7/c1-21-15-6-5-14(11-16(15)23(26)27)20(25)30-12-19(24)22-9-8-13-4-7-17(28-2)18(10-13)29-3/h4-7,10-11,21H,8-9,12H2,1-3H3,(H,22,24).
What are the key properties of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate has a molecular weight of 417.42 g/mol, XLogP of 2.17, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate is sourced from PubChem (CID 7262499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).