(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-bromophenoxy)ethyl-methylamino]propanamide

C20H23BrN2O4 — CID 40898700

IUPAC(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-bromophenoxy)ethyl-methylamino]propanamide
SMILESC[C@H](C(=O)NCc1ccc2c(c1)OCO2)N(C)CCOc1ccc(Br)cc1
InChIInChI=1S/C20H23BrN2O4/c1-14(23(2)9-10-25-17-6-4-16(21)5-7-17)20(24)22-12-15-3-8-18-19(11-15)27-13-26-18/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,22,24)/t14-/m1/s1
InChIKeyCLAMZJRNVQTEDI-CQSZACIVSA-N
MW435.32 g/mol
LogP3.19
Rot. Bonds8

About (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-bromophenoxy)ethyl-methylamino]propanamide

(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-bromophenoxy)ethyl-methylamino]propanamide (PubChem CID 40898700) has the molecular formula C20H23BrN2O4 and a molecular weight of 435.32 g/mol. Its IUPAC name is (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-bromophenoxy)ethyl-methylamino]propanamide.

Molecular Properties

Compound Name(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-bromophenoxy)ethyl-methylamino]propanamide
PubChem CID40898700
Molecular FormulaC20H23BrN2O4
Molecular Weight435.32 g/mol
Exact Mass434.08
IUPAC Name(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-bromophenoxy)ethyl-methylamino]propanamide
SMILESC[C@H](C(=O)NCc1ccc2c(c1)OCO2)N(C)CCOc1ccc(Br)cc1
InChIInChI=1S/C20H23BrN2O4/c1-14(23(2)9-10-25-17-6-4-16(21)5-7-17)20(24)22-12-15-3-8-18-19(11-15)27-13-26-18/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,22,24)/t14-/m1/s1
InChIKeyCLAMZJRNVQTEDI-CQSZACIVSA-N
XLogP3.19
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.32
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methoxyphenyl)methyl-methylamino]propanamide
CID 51168236
3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-(2-phenoxyethyl)urea
CID 27516330
N-benzyl-2-[2-(4-fluorophenoxy)ethyl-methylamino]propanamide
CID 74519943
(2R)-2-[2-(4-bromophenoxy)ethyl-methylamino]-N-cyclohexylpropanamide
CID 25494848
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide
CID 2435381
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methyl-(2-phenoxyacetyl)amino]propanamide
CID 133213185
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-phenoxyacetyl)amino]propanamide
CID 2566489
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanophenoxy)propanamide
CID 7858145
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 51422980
N-(1,3-benzodioxol-5-ylmethyl)-2-[methyl-[2-(2-methylphenoxy)ethyl]amino]acetamide
CID 26425733
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(methylamino)propanamide
CID 79202322

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-bromophenoxy)ethyl-methylamino]propanamide?
The IUPAC name of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-bromophenoxy)ethyl-methylamino]propanamide (CID 40898700) is (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-bromophenoxy)ethyl-methylamino]propanamide.
What is the SMILES notation for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-bromophenoxy)ethyl-methylamino]propanamide?
The canonical SMILES for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-bromophenoxy)ethyl-methylamino]propanamide is C[C@H](C(=O)NCc1ccc2c(c1)OCO2)N(C)CCOc1ccc(Br)cc1.
What is the InChIKey of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-bromophenoxy)ethyl-methylamino]propanamide?
The InChIKey is CLAMZJRNVQTEDI-CQSZACIVSA-N. The full InChI is InChI=1S/C20H23BrN2O4/c1-14(23(2)9-10-25-17-6-4-16(21)5-7-17)20(24)22-12-15-3-8-18-19(11-15)27-13-26-18/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,22,24)/t14-/m1/s1.
What are the key properties of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-bromophenoxy)ethyl-methylamino]propanamide?
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-bromophenoxy)ethyl-methylamino]propanamide has a molecular weight of 435.32 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-bromophenoxy)ethyl-methylamino]propanamide is sourced from PubChem (CID 40898700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).