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

1-(4-(4-(Benzo[d][1,3]dioxole-5-carbonyl)piperazin-1-yl)phenyl)ethanone
CID 1245700
N-(4-methoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 321423
1-(1,3-Benzodioxol-5-yl)-3-(3-fluoroanilino)-2-propen-1-one
CID 5310801
N-[4-(diethylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 844944
Methylenedioxybenzoyl ethyl PABA
CID 785868
2-(1,3-Benzodioxol-5-yl)quinolin-4(1H)-one
CID 10901503
Benzoic acid, 2-((3-(1,3-benzodioxol-5-yl)-2-methyl-1-propenyl)amino)-, methyl ester
CID 44147575
N-(3-methoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 669571
Ethyl 3-[(1,3-benzodioxol-5-ylcarbonyl)amino]benzoate
CID 670756
4-[[(4-Acetyloxy-3-methoxyphenyl)-oxomethyl]amino]benzoic acid
CID 804339
N-[4-(diethylamino)-2-methylphenyl]-1,3-benzodioxole-5-carboxamide
CID 952843
N-(3-acetylphenyl)-1,3-benzodioxole-5-carboxamide
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).