benzyl N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]carbamate

C19H20N2O5 — CID 17443048

IUPACbenzyl N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]carbamate
SMILESCC(NC(=O)OCc1ccccc1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H20N2O5/c1-13(21-19(23)24-11-14-5-3-2-4-6-14)18(22)20-10-15-7-8-16-17(9-15)26-12-25-16/h2-9,13H,10-12H2,1H3,(H,20,22)(H,21,23)
InChIKeyXOYMZMGAGGHGHX-UHFFFAOYSA-N
MW356.38 g/mol
LogP2.35
Rot. Bonds6

About benzyl N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]carbamate

benzyl N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]carbamate (PubChem CID 17443048) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is benzyl N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]carbamate
PubChem CID17443048
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Namebenzyl N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]carbamate
SMILESCC(NC(=O)OCc1ccccc1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H20N2O5/c1-13(21-19(23)24-11-14-5-3-2-4-6-14)18(22)20-10-15-7-8-16-17(9-15)26-12-25-16/h2-9,13H,10-12H2,1H3,(H,20,22)(H,21,23)
InChIKeyXOYMZMGAGGHGHX-UHFFFAOYSA-N
XLogP2.35
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-phenoxyacetyl)amino]propanamide
CID 2566489
ethyl N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 110349297
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 9035778
3-(1,3-benzodioxol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 13232594
N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-2-chlorobenzamide
CID 18161939
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate
CID 7571928
(2R)-2-(1,3-benzodioxol-5-ylamino)-N-benzylpropanamide
CID 40680582
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[(R)-(4-methylphenyl)-phenylmethyl]amino]propanamide
CID 8640135
(2S)-2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-N-ethylpropanamide
CID 9098192
N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-3-methoxybenzamide
CID 110348411
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-phenylmethoxybenzoate
CID 16522885

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]carbamate (CID 17443048) is benzyl N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]carbamate is CC(NC(=O)OCc1ccccc1)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of benzyl N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]carbamate?
The InChIKey is XOYMZMGAGGHGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-13(21-19(23)24-11-14-5-3-2-4-6-14)18(22)20-10-15-7-8-16-17(9-15)26-12-25-16/h2-9,13H,10-12H2,1H3,(H,20,22)(H,21,23).
What are the key properties of benzyl N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]carbamate?
benzyl N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]carbamate has a molecular weight of 356.38 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 17443048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).