ethyl 4-(1,3-benzodioxol-5-ylmethylamino)benzoate

C17H17NO4 — CID 3238214

IUPACethyl 4-(1,3-benzodioxol-5-ylmethylamino)benzoate
SMILESCCOC(=O)c1ccc(NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H17NO4/c1-2-20-17(19)13-4-6-14(7-5-13)18-10-12-3-8-15-16(9-12)22-11-21-15/h3-9,18H,2,10-11H2,1H3
InChIKeyNDVOXAWNJXIRLQ-UHFFFAOYSA-N
MW299.33 g/mol
LogP3.20
Rot. Bonds5

About ethyl 4-(1,3-benzodioxol-5-ylmethylamino)benzoate

ethyl 4-(1,3-benzodioxol-5-ylmethylamino)benzoate (PubChem CID 3238214) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is ethyl 4-(1,3-benzodioxol-5-ylmethylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-(1,3-benzodioxol-5-ylmethylamino)benzoate
PubChem CID3238214
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Nameethyl 4-(1,3-benzodioxol-5-ylmethylamino)benzoate
SMILESCCOC(=O)c1ccc(NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H17NO4/c1-2-20-17(19)13-4-6-14(7-5-13)18-10-12-3-8-15-16(9-12)22-11-21-15/h3-9,18H,2,10-11H2,1H3
InChIKeyNDVOXAWNJXIRLQ-UHFFFAOYSA-N
XLogP3.20
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 1245700
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CID 321423
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CID 5310801
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CID 844944
CID 844944
CID 785868
CID 785868
CID 10901503
CID 10901503
CID 44147575
CID 44147575
CID 669571
CID 669571
CID 670756
CID 670756
CID 804339
CID 804339
CID 952843
CID 952843
CID 2163239
CID 2163239

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,3-benzodioxol-5-ylmethylamino)benzoate?
The IUPAC name of ethyl 4-(1,3-benzodioxol-5-ylmethylamino)benzoate (CID 3238214) is ethyl 4-(1,3-benzodioxol-5-ylmethylamino)benzoate.
What is the SMILES notation for ethyl 4-(1,3-benzodioxol-5-ylmethylamino)benzoate?
The canonical SMILES for ethyl 4-(1,3-benzodioxol-5-ylmethylamino)benzoate is CCOC(=O)c1ccc(NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of ethyl 4-(1,3-benzodioxol-5-ylmethylamino)benzoate?
The InChIKey is NDVOXAWNJXIRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-2-20-17(19)13-4-6-14(7-5-13)18-10-12-3-8-15-16(9-12)22-11-21-15/h3-9,18H,2,10-11H2,1H3.
What are the key properties of ethyl 4-(1,3-benzodioxol-5-ylmethylamino)benzoate?
ethyl 4-(1,3-benzodioxol-5-ylmethylamino)benzoate has a molecular weight of 299.33 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,3-benzodioxol-5-ylmethylamino)benzoate is sourced from PubChem (CID 3238214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).