[2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate

C20H23N3O6 — CID 9112964

IUPAC[2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate
SMILESCCNc1ccc(C(=O)OCC(=O)NCc2cc(C)c(O)c(C)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H23N3O6/c1-4-21-16-6-5-15(9-17(16)23(27)28)20(26)29-11-18(24)22-10-14-7-12(2)19(25)13(3)8-14/h5-9,21,25H,4,10-11H2,1-3H3,(H,22,24)
InChIKeySNFIMSRXCQQOQA-UHFFFAOYSA-N
MW401.42 g/mol
LogP2.82
Rot. Bonds8

About [2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate

[2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate (PubChem CID 9112964) has the molecular formula C20H23N3O6 and a molecular weight of 401.42 g/mol. Its IUPAC name is [2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate
PubChem CID9112964
Molecular FormulaC20H23N3O6
Molecular Weight401.42 g/mol
Exact Mass401.16
IUPAC Name[2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate
SMILESCCNc1ccc(C(=O)OCC(=O)NCc2cc(C)c(O)c(C)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H23N3O6/c1-4-21-16-6-5-15(9-17(16)23(27)28)20(26)29-11-18(24)22-10-14-7-12(2)19(25)13(3)8-14/h5-9,21,25H,4,10-11H2,1-3H3,(H,22,24)
InChIKeySNFIMSRXCQQOQA-UHFFFAOYSA-N
XLogP2.82
TPSA130.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-oxo-2-(propan-2-ylamino)ethyl] 4-(benzylamino)-3-nitrobenzoate
CID 7405736
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781616
(4-cyanophenyl)methyl 4-(ethylamino)-3-nitrobenzoate
CID 23882023
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620480
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 5038321
ethyl 4-acetamido-3-nitrobenzoate
CID 2826598
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate
CID 4607813
[2-(tert-butylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781473
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate
CID 3512061
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 8894565
[2-[2-[[2-(4-methoxy-3-nitrobenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 16796657
ethyl 4-(but-3-enylamino)-3-nitrobenzoate
CID 90930827

Frequently Asked Questions

What is the IUPAC name of [2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate?
The IUPAC name of [2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate (CID 9112964) is [2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate.
What is the SMILES notation for [2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate?
The canonical SMILES for [2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate is CCNc1ccc(C(=O)OCC(=O)NCc2cc(C)c(O)c(C)c2)cc1[N+](=O)[O-].
What is the InChIKey of [2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate?
The InChIKey is SNFIMSRXCQQOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O6/c1-4-21-16-6-5-15(9-17(16)23(27)28)20(26)29-11-18(24)22-10-14-7-12(2)19(25)13(3)8-14/h5-9,21,25H,4,10-11H2,1-3H3,(H,22,24).
What are the key properties of [2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate?
[2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate has a molecular weight of 401.42 g/mol, XLogP of 2.82, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate is sourced from PubChem (CID 9112964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).