[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-[(1S)-1-(4-bromophenyl)propyl]azanium

C19H22BrN2O3+ — CID 9263624

IUPAC[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-[(1S)-1-(4-bromophenyl)propyl]azanium
SMILESCC[C@H]([NH2+]CC(=O)NCc1ccc2c(c1)OCO2)c1ccc(Br)cc1
InChIInChI=1S/C19H21BrN2O3/c1-2-16(14-4-6-15(20)7-5-14)21-11-19(23)22-10-13-3-8-17-18(9-13)25-12-24-17/h3-9,16,21H,2,10-12H2,1H3,(H,22,23)/p+1/t16-/m0/s1
InChIKeyLCDKFOVVDAUXSS-INIZCTEOSA-O
MW406.30 g/mol
LogP2.51
Rot. Bonds7

About [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-[(1S)-1-(4-bromophenyl)propyl]azanium

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-[(1S)-1-(4-bromophenyl)propyl]azanium (PubChem CID 9263624) has the molecular formula C19H22BrN2O3+ and a molecular weight of 406.30 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-[(1S)-1-(4-bromophenyl)propyl]azanium.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-[(1S)-1-(4-bromophenyl)propyl]azanium
PubChem CID9263624
Molecular FormulaC19H22BrN2O3+
Molecular Weight406.30 g/mol
Exact Mass405.08
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-[(1S)-1-(4-bromophenyl)propyl]azanium
SMILESCC[C@H]([NH2+]CC(=O)NCc1ccc2c(c1)OCO2)c1ccc(Br)cc1
InChIInChI=1S/C19H21BrN2O3/c1-2-16(14-4-6-15(20)7-5-14)21-11-19(23)22-10-13-3-8-17-18(9-13)25-12-24-17/h3-9,16,21H,2,10-12H2,1H3,(H,22,23)/p+1/t16-/m0/s1
InChIKeyLCDKFOVVDAUXSS-INIZCTEOSA-O
XLogP2.51
TPSA64.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.30
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-[(1S)-1-(4-bromophenyl)propyl]azanium with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[[(1S)-1-(4-bromophenyl)propyl]amino]acetamide
CID 9263625
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)ethanamine
CID 43181438
[(1R)-1-(4-bromophenyl)propyl]-[2-(ethylcarbamoylamino)-2-oxoethyl]azanium
CID 9263277
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxy-4-propan-2-ylphenyl)acetamide
CID 110769403
N-(1,3-benzodioxol-5-ylmethyl)-3-cyanobutanamide
CID 82118419
(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)-3,3-dimethylbutanamide
CID 670795
3-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide;hydrochloride
CID 51051992
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dichlorophenyl)sulfanylacetamide
CID 2085866
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylpentanamide
CID 110374427
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-2-methylphenoxy)acetamide
CID 2582175

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-[(1S)-1-(4-bromophenyl)propyl]azanium?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-[(1S)-1-(4-bromophenyl)propyl]azanium (CID 9263624) is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-[(1S)-1-(4-bromophenyl)propyl]azanium.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-[(1S)-1-(4-bromophenyl)propyl]azanium?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-[(1S)-1-(4-bromophenyl)propyl]azanium is CC[C@H]([NH2+]CC(=O)NCc1ccc2c(c1)OCO2)c1ccc(Br)cc1.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-[(1S)-1-(4-bromophenyl)propyl]azanium?
The InChIKey is LCDKFOVVDAUXSS-INIZCTEOSA-O. The full InChI is InChI=1S/C19H21BrN2O3/c1-2-16(14-4-6-15(20)7-5-14)21-11-19(23)22-10-13-3-8-17-18(9-13)25-12-24-17/h3-9,16,21H,2,10-12H2,1H3,(H,22,23)/p+1/t16-/m0/s1.
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-[(1S)-1-(4-bromophenyl)propyl]azanium?
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-[(1S)-1-(4-bromophenyl)propyl]azanium has a molecular weight of 406.30 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-[(1S)-1-(4-bromophenyl)propyl]azanium is sourced from PubChem (CID 9263624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).