N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-3-methoxybenzamide

C19H20N2O5 — CID 110348411

IUPACN-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C19H20N2O5/c1-12(21-19(23)14-4-3-5-15(9-14)24-2)18(22)20-10-13-6-7-16-17(8-13)26-11-25-16/h3-9,12H,10-11H2,1-2H3,(H,20,22)(H,21,23)/t12-/m0/s1
InChIKeyUEIRPHOCGMLQBI-LBPRGKRZSA-N
MW356.38 g/mol
LogP1.86
Rot. Bonds6

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

N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-3-methoxybenzamide (PubChem CID 110348411) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-3-methoxybenzamide
PubChem CID110348411
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC NameN-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C19H20N2O5/c1-12(21-19(23)14-4-3-5-15(9-14)24-2)18(22)20-10-13-6-7-16-17(8-13)26-11-25-16/h3-9,12H,10-11H2,1-2H3,(H,20,22)(H,21,23)/t12-/m0/s1
InChIKeyUEIRPHOCGMLQBI-LBPRGKRZSA-N
XLogP1.86
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 ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 45396767
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methoxyphenyl)methyl-methylamino]propanamide
CID 51168236
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate
CID 7571928
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-phenoxyacetyl)amino]propanamide
CID 2566489
N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-2-chlorobenzamide
CID 18161939
N-[1-[2-(1,3-benzodioxol-5-yl)ethylamino]-1-oxopropan-2-yl]benzamide
CID 18159582
N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 110348403
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methoxyphenyl)methyl]thiourea
CID 3589166
N-[2-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111379399
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 2510465
benzyl N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]carbamate
CID 17443048
1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2-methylpropyl)benzene-1,3-dicarboxamide
CID 109051273

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-3-methoxybenzamide?
The IUPAC name of N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-3-methoxybenzamide (CID 110348411) is N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-3-methoxybenzamide.
What is the SMILES notation for N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-3-methoxybenzamide?
The canonical SMILES for N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-3-methoxybenzamide is COc1cccc(C(=O)N[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-3-methoxybenzamide?
The InChIKey is UEIRPHOCGMLQBI-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-12(21-19(23)14-4-3-5-15(9-14)24-2)18(22)20-10-13-6-7-16-17(8-13)26-11-25-16/h3-9,12H,10-11H2,1-2H3,(H,20,22)(H,21,23)/t12-/m0/s1.
What are the key properties of N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-3-methoxybenzamide?
N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-3-methoxybenzamide has a molecular weight of 356.38 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-3-methoxybenzamide is sourced from PubChem (CID 110348411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).