[2-acetyloxy-4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxymethyl]amino]ethyl]carbamoyl]oxyphenyl] acetate

C20H30N2O7 — CID 175845735

IUPAC[2-acetyloxy-4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxymethyl]amino]ethyl]carbamoyl]oxyphenyl] acetate
SMILESCC(=O)Oc1ccc(OC(=O)N(C)CCN(C)COC(C)(C)C)cc1OC(C)=O
InChIInChI=1S/C20H30N2O7/c1-14(23)27-17-9-8-16(12-18(17)28-15(2)24)29-19(25)22(7)11-10-21(6)13-26-20(3,4)5/h8-9,12H,10-11,13H2,1-7H3
InChIKeyDJPFAOIZWCEWLZ-UHFFFAOYSA-N
MW410.47 g/mol
LogP2.67
Rot. Bonds8

About [2-acetyloxy-4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxymethyl]amino]ethyl]carbamoyl]oxyphenyl] acetate

[2-acetyloxy-4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxymethyl]amino]ethyl]carbamoyl]oxyphenyl] acetate (PubChem CID 175845735) has the molecular formula C20H30N2O7 and a molecular weight of 410.47 g/mol. Its IUPAC name is [2-acetyloxy-4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxymethyl]amino]ethyl]carbamoyl]oxyphenyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxymethyl]amino]ethyl]carbamoyl]oxyphenyl] acetate
PubChem CID175845735
Molecular FormulaC20H30N2O7
Molecular Weight410.47 g/mol
Exact Mass410.21
IUPAC Name[2-acetyloxy-4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxymethyl]amino]ethyl]carbamoyl]oxyphenyl] acetate
SMILESCC(=O)Oc1ccc(OC(=O)N(C)CCN(C)COC(C)(C)C)cc1OC(C)=O
InChIInChI=1S/C20H30N2O7/c1-14(23)27-17-9-8-16(12-18(17)28-15(2)24)29-19(25)22(7)11-10-21(6)13-26-20(3,4)5/h8-9,12H,10-11,13H2,1-7H3
InChIKeyDJPFAOIZWCEWLZ-UHFFFAOYSA-N
XLogP2.67
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-acetyloxy-4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxymethyl]amino]ethyl]carbamoyl]oxyphenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-acetyloxy-4-[(2-methylpropan-2-yl)oxy]phenyl] acetate
CID 140675740
tert-butyl N-[2-[(3,4-dimethylphenoxy)carbonyl-methylamino]ethyl]-N-methylcarbamate
CID 170355765
[4-acetyl-3-[ethyl(methyl)carbamoyl]oxyphenyl] N-ethyl-N-methylcarbamate
CID 163320558
[3-acetyloxy-4-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]phenyl] acetate
CID 15927207
phenyl N-methyl-N-[2-[methyl(phenoxycarbonyl)amino]ethyl]carbamate
CID 124926393
[4-(methoxymethyl)phenyl] N-[2-[acetyl(methyl)amino]ethyl]-N-methylcarbamate
CID 118595720
[2-acetyloxy-4-[2-(3,4-diacetyloxyphenyl)propan-2-yl]phenyl] acetate
CID 164830284
acetyl 2-(3,4-diacetyloxyphenoxy)acetate
CID 91301037
6-[2-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-methylamino]ethyl-(3,4-diacetyloxyphenoxy)carbonylamino]hexyl-triphenylphosphanium bromide
CID 175845782
(3-acetyloxy-4-hydroxyphenyl) acetate
CID 54508975
(3,4-dimethoxyphenyl) acetate
CID 593001
[3-acetyloxy-4-(2,4-diacetyloxybenzoyl)phenyl] acetate
CID 86176236

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxymethyl]amino]ethyl]carbamoyl]oxyphenyl] acetate?
The IUPAC name of [2-acetyloxy-4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxymethyl]amino]ethyl]carbamoyl]oxyphenyl] acetate (CID 175845735) is [2-acetyloxy-4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxymethyl]amino]ethyl]carbamoyl]oxyphenyl] acetate.
What is the SMILES notation for [2-acetyloxy-4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxymethyl]amino]ethyl]carbamoyl]oxyphenyl] acetate?
The canonical SMILES for [2-acetyloxy-4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxymethyl]amino]ethyl]carbamoyl]oxyphenyl] acetate is CC(=O)Oc1ccc(OC(=O)N(C)CCN(C)COC(C)(C)C)cc1OC(C)=O.
What is the InChIKey of [2-acetyloxy-4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxymethyl]amino]ethyl]carbamoyl]oxyphenyl] acetate?
The InChIKey is DJPFAOIZWCEWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O7/c1-14(23)27-17-9-8-16(12-18(17)28-15(2)24)29-19(25)22(7)11-10-21(6)13-26-20(3,4)5/h8-9,12H,10-11,13H2,1-7H3.
What are the key properties of [2-acetyloxy-4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxymethyl]amino]ethyl]carbamoyl]oxyphenyl] acetate?
[2-acetyloxy-4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxymethyl]amino]ethyl]carbamoyl]oxyphenyl] acetate has a molecular weight of 410.47 g/mol, XLogP of 2.67, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxymethyl]amino]ethyl]carbamoyl]oxyphenyl] acetate is sourced from PubChem (CID 175845735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).