[2-acetyloxy-4-[(1,3-benzodioxol-5-ylamino)methyl]phenyl] acetate

C18H17NO6 — CID 52946684

IUPAC[2-acetyloxy-4-[(1,3-benzodioxol-5-ylamino)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(CNc2ccc3c(c2)OCO3)cc1OC(C)=O
InChIInChI=1S/C18H17NO6/c1-11(20)24-16-5-3-13(7-18(16)25-12(2)21)9-19-14-4-6-15-17(8-14)23-10-22-15/h3-8,19H,9-10H2,1-2H3
InChIKeyYLCXCSQXAOAQCN-UHFFFAOYSA-N
MW343.34 g/mol
LogP2.88
Rot. Bonds5

About [2-acetyloxy-4-[(1,3-benzodioxol-5-ylamino)methyl]phenyl] acetate

[2-acetyloxy-4-[(1,3-benzodioxol-5-ylamino)methyl]phenyl] acetate (PubChem CID 52946684) has the molecular formula C18H17NO6 and a molecular weight of 343.34 g/mol. Its IUPAC name is [2-acetyloxy-4-[(1,3-benzodioxol-5-ylamino)methyl]phenyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-4-[(1,3-benzodioxol-5-ylamino)methyl]phenyl] acetate
PubChem CID52946684
Molecular FormulaC18H17NO6
Molecular Weight343.34 g/mol
Exact Mass343.11
IUPAC Name[2-acetyloxy-4-[(1,3-benzodioxol-5-ylamino)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(CNc2ccc3c(c2)OCO3)cc1OC(C)=O
InChIInChI=1S/C18H17NO6/c1-11(20)24-16-5-3-13(7-18(16)25-12(2)21)9-19-14-4-6-15-17(8-14)23-10-22-15/h3-8,19H,9-10H2,1-2H3
InChIKeyYLCXCSQXAOAQCN-UHFFFAOYSA-N
XLogP2.88
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3,4-Dimethoxy-N-(4-methoxyphenyl)benzylamine
CID 784220
N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanamide
CID 674577
Ethyl 4-[(1,3-benzodioxol-5-ylmethyl)amino]benzoate
CID 3238214
N-Phenyl-1,3-benzodioxole-5-methanamine
CID 408359
(E)-3-[4-[2-[4-(dimethylamino)-2-methoxyphenoxy]ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 44441043
1-(1,3-Benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)thiourea
CID 948138
[2-(1,3-Benzodioxol-5-ylamino)-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 2555468
N-(1,3-benzodioxol-5-yl)-3-(4-methylphenoxy)propanamide
CID 2572085
N-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]acetamide
CID 6457936
N-(1,3-benzodioxol-5-yl)-2-[(E)-(4-ethoxyphenyl)methylideneamino]oxyacetamide
CID 9641621
N-[(4-methylphenyl)methyl]-1,3-benzodioxol-5-amine
CID 784224
1-(1,3-Benzodioxol-5-yl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea
CID 14883413

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-4-[(1,3-benzodioxol-5-ylamino)methyl]phenyl] acetate?
The IUPAC name of [2-acetyloxy-4-[(1,3-benzodioxol-5-ylamino)methyl]phenyl] acetate (CID 52946684) is [2-acetyloxy-4-[(1,3-benzodioxol-5-ylamino)methyl]phenyl] acetate.
What is the SMILES notation for [2-acetyloxy-4-[(1,3-benzodioxol-5-ylamino)methyl]phenyl] acetate?
The canonical SMILES for [2-acetyloxy-4-[(1,3-benzodioxol-5-ylamino)methyl]phenyl] acetate is CC(=O)Oc1ccc(CNc2ccc3c(c2)OCO3)cc1OC(C)=O.
What is the InChIKey of [2-acetyloxy-4-[(1,3-benzodioxol-5-ylamino)methyl]phenyl] acetate?
The InChIKey is YLCXCSQXAOAQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO6/c1-11(20)24-16-5-3-13(7-18(16)25-12(2)21)9-19-14-4-6-15-17(8-14)23-10-22-15/h3-8,19H,9-10H2,1-2H3.
What are the key properties of [2-acetyloxy-4-[(1,3-benzodioxol-5-ylamino)methyl]phenyl] acetate?
[2-acetyloxy-4-[(1,3-benzodioxol-5-ylamino)methyl]phenyl] acetate has a molecular weight of 343.34 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-4-[(1,3-benzodioxol-5-ylamino)methyl]phenyl] acetate is sourced from PubChem (CID 52946684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).