[2-[4-(dimethylamino)anilino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate

C21H26N2O5 — CID 16501296

IUPAC[2-[4-(dimethylamino)anilino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2ccc(N(C)C)cc2)ccc1OC(C)C
InChIInChI=1S/C21H26N2O5/c1-14(2)28-18-11-6-15(12-19(18)26-5)21(25)27-13-20(24)22-16-7-9-17(10-8-16)23(3)4/h6-12,14H,13H2,1-5H3,(H,22,24)
InChIKeyDLZSKHVCOYINMY-UHFFFAOYSA-N
MW386.45 g/mol
LogP3.34
Rot. Bonds8

About [2-[4-(dimethylamino)anilino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate

[2-[4-(dimethylamino)anilino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate (PubChem CID 16501296) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is [2-[4-(dimethylamino)anilino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate.

Molecular Properties

Compound Name[2-[4-(dimethylamino)anilino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
PubChem CID16501296
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name[2-[4-(dimethylamino)anilino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2ccc(N(C)C)cc2)ccc1OC(C)C
InChIInChI=1S/C21H26N2O5/c1-14(2)28-18-11-6-15(12-19(18)26-5)21(25)27-13-20(24)22-16-7-9-17(10-8-16)23(3)4/h6-12,14H,13H2,1-5H3,(H,22,24)
InChIKeyDLZSKHVCOYINMY-UHFFFAOYSA-N
XLogP3.34
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501375
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501147
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501137
[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 4-ethoxy-3-methoxybenzoate
CID 7416061
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501312
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7969377
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501340
[2-(4-tert-butylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 7214375
[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 9200563
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501258
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501196
[2-(4-fluoroanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519427

Frequently Asked Questions

What is the IUPAC name of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate?
The IUPAC name of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate (CID 16501296) is [2-[4-(dimethylamino)anilino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate.
What is the SMILES notation for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate?
The canonical SMILES for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate is COc1cc(C(=O)OCC(=O)Nc2ccc(N(C)C)cc2)ccc1OC(C)C.
What is the InChIKey of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate?
The InChIKey is DLZSKHVCOYINMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-14(2)28-18-11-6-15(12-19(18)26-5)21(25)27-13-20(24)22-16-7-9-17(10-8-16)23(3)4/h6-12,14H,13H2,1-5H3,(H,22,24).
What are the key properties of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate?
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate has a molecular weight of 386.45 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate is sourced from PubChem (CID 16501296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).