[4-[[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]amino]-4-oxobutoxy]-hydroxy-oxoazanium;molecular hydrogen

C14H21N2O6+ — CID 168971126

IUPAC[4-[[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]amino]-4-oxobutoxy]-hydroxy-oxoazanium;molecular hydrogen
SMILESC[C@@H](Cc1ccc2c(c1)OCO2)NC(=O)CCCO[N+](=O)O.[H][H]
InChIInChI=1S/C14H18N2O6.H2/c1-10(15-14(17)3-2-6-22-16(18)19)7-11-4-5-12-13(8-11)21-9-20-12;/h4-5,8,10H,2-3,6-7,9H2,1H3,(H-,15,17,18,19);1H/p+1/t10-;/m0./s1
InChIKeyIDQATUTUNQXGPE-PPHPATTJSA-O
MW313.33 g/mol
LogP1.59
Rot. Bonds8

About [4-[[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]amino]-4-oxobutoxy]-hydroxy-oxoazanium;molecular hydrogen

[4-[[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]amino]-4-oxobutoxy]-hydroxy-oxoazanium;molecular hydrogen (PubChem CID 168971126) has the molecular formula C14H21N2O6+ and a molecular weight of 313.33 g/mol. Its IUPAC name is [4-[[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]amino]-4-oxobutoxy]-hydroxy-oxoazanium;molecular hydrogen.

Molecular Properties

Compound Name[4-[[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]amino]-4-oxobutoxy]-hydroxy-oxoazanium;molecular hydrogen
PubChem CID168971126
Molecular FormulaC14H21N2O6+
Molecular Weight313.33 g/mol
Exact Mass313.14
IUPAC Name[4-[[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]amino]-4-oxobutoxy]-hydroxy-oxoazanium;molecular hydrogen
SMILESC[C@@H](Cc1ccc2c(c1)OCO2)NC(=O)CCCO[N+](=O)O.[H][H]
InChIInChI=1S/C14H18N2O6.H2/c1-10(15-14(17)3-2-6-22-16(18)19)7-11-4-5-12-13(8-11)21-9-20-12;/h4-5,8,10H,2-3,6-7,9H2,1H3,(H-,15,17,18,19);1H/p+1/t10-;/m0./s1
InChIKeyIDQATUTUNQXGPE-PPHPATTJSA-O
XLogP1.59
TPSA97.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[5-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]-5-oxopentyl] nitrate
CID 168971123
[4-[[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]amino]-4-oxobutyl] nitrate
CID 168852022
2-(1,3-benzodioxol-5-yl)-N-[(2R)-1-pyridin-3-ylpropan-2-yl]acetamide
CID 99926874
(2S)-1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine
CID 854031
ethyl 2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]acetate
CID 167724083
N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-3-methoxypropanamide
CID 168989294
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
5-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-5-oxopentanoic acid
CID 39853266
1-(1,3-benzodioxol-5-yl)-2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]ethanone
CID 91720396
N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]ethyl]-3-methylsulfanylpropanamide
CID 168989608
3-(1,3-benzodioxol-5-yl)-N-(1-hydroxybutan-2-yl)propanamide
CID 43417966
1-(1,3-benzodioxol-5-yl)-N-ethylpropan-2-amine;hydrochloride
CID 3057998

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]amino]-4-oxobutoxy]-hydroxy-oxoazanium;molecular hydrogen?
The IUPAC name of [4-[[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]amino]-4-oxobutoxy]-hydroxy-oxoazanium;molecular hydrogen (CID 168971126) is [4-[[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]amino]-4-oxobutoxy]-hydroxy-oxoazanium;molecular hydrogen.
What is the SMILES notation for [4-[[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]amino]-4-oxobutoxy]-hydroxy-oxoazanium;molecular hydrogen?
The canonical SMILES for [4-[[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]amino]-4-oxobutoxy]-hydroxy-oxoazanium;molecular hydrogen is C[C@@H](Cc1ccc2c(c1)OCO2)NC(=O)CCCO[N+](=O)O.[H][H].
What is the InChIKey of [4-[[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]amino]-4-oxobutoxy]-hydroxy-oxoazanium;molecular hydrogen?
The InChIKey is IDQATUTUNQXGPE-PPHPATTJSA-O. The full InChI is InChI=1S/C14H18N2O6.H2/c1-10(15-14(17)3-2-6-22-16(18)19)7-11-4-5-12-13(8-11)21-9-20-12;/h4-5,8,10H,2-3,6-7,9H2,1H3,(H-,15,17,18,19);1H/p+1/t10-;/m0./s1.
What are the key properties of [4-[[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]amino]-4-oxobutoxy]-hydroxy-oxoazanium;molecular hydrogen?
[4-[[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]amino]-4-oxobutoxy]-hydroxy-oxoazanium;molecular hydrogen has a molecular weight of 313.33 g/mol, XLogP of 1.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]amino]-4-oxobutoxy]-hydroxy-oxoazanium;molecular hydrogen is sourced from PubChem (CID 168971126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).