[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium

C21H25N2O3+ — CID 7831526

IUPAC[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
SMILESC[C@H]([NH2+][C@@H]1CCCc2ccccc21)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H24N2O3/c1-14(23-18-8-4-6-16-5-2-3-7-17(16)18)21(24)22-12-15-9-10-19-20(11-15)26-13-25-19/h2-3,5,7,9-11,14,18,23H,4,6,8,12-13H2,1H3,(H,22,24)/p+1/t14-,18+/m0/s1
InChIKeyDTMCPMMIPNSTKJ-KBXCAEBGSA-O
MW353.44 g/mol
LogP2.06
Rot. Bonds5

About [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium

[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium (PubChem CID 7831526) has the molecular formula C21H25N2O3+ and a molecular weight of 353.44 g/mol. Its IUPAC name is [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium.

Molecular Properties

Compound Name[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
PubChem CID7831526
Molecular FormulaC21H25N2O3+
Molecular Weight353.44 g/mol
Exact Mass353.19
IUPAC Name[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
SMILESC[C@H]([NH2+][C@@H]1CCCc2ccccc21)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H24N2O3/c1-14(23-18-8-4-6-16-5-2-3-7-17(16)18)21(24)22-12-15-9-10-19-20(11-15)26-13-25-19/h2-3,5,7,9-11,14,18,23H,4,6,8,12-13H2,1H3,(H,22,24)/p+1/t14-,18+/m0/s1
InChIKeyDTMCPMMIPNSTKJ-KBXCAEBGSA-O
XLogP2.06
TPSA64.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]acetamide
CID 9260785
N-(1,3-benzodioxol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 2853101
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide
CID 2435381
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
2-(azetidin-3-yl)-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 116677298
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 30958888
benzyl N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]carbamate
CID 17443048
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(methylamino)propanamide
CID 79202322
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylpyridin-1-ium-1-yl)propanamide
CID 8717727
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]propanamide
CID 40789924
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[(R)-(4-methylphenyl)-phenylmethyl]amino]propanamide
CID 8640135
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-[(S)-furan-2-yl(phenyl)methyl]azanium
CID 8755341

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium?
The IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium (CID 7831526) is [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium.
What is the SMILES notation for [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium?
The canonical SMILES for [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium is C[C@H]([NH2+][C@@H]1CCCc2ccccc21)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium?
The InChIKey is DTMCPMMIPNSTKJ-KBXCAEBGSA-O. The full InChI is InChI=1S/C21H24N2O3/c1-14(23-18-8-4-6-16-5-2-3-7-17(16)18)21(24)22-12-15-9-10-19-20(11-15)26-13-25-19/h2-3,5,7,9-11,14,18,23H,4,6,8,12-13H2,1H3,(H,22,24)/p+1/t14-,18+/m0/s1.
What are the key properties of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium?
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium has a molecular weight of 353.44 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium is sourced from PubChem (CID 7831526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).