[4-[[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]amino]-4-oxobutyl] nitrate

C15H20N2O6 — CID 168852022

IUPAC[4-[[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]amino]-4-oxobutyl] nitrate
SMILESC[C@H](Cc1ccc2c(c1)OCCO2)NC(=O)CCCO[N+](=O)[O-]
InChIInChI=1S/C15H20N2O6/c1-11(16-15(18)3-2-6-23-17(19)20)9-12-4-5-13-14(10-12)22-8-7-21-13/h4-5,10-11H,2-3,6-9H2,1H3,(H,16,18)/t11-/m1/s1
InChIKeyUGIACWSDPVPNCC-LLVKDONJSA-N
MW324.33 g/mol
LogP1.49
Rot. Bonds8

About [4-[[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]amino]-4-oxobutyl] nitrate

[4-[[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]amino]-4-oxobutyl] nitrate (PubChem CID 168852022) has the molecular formula C15H20N2O6 and a molecular weight of 324.33 g/mol. Its IUPAC name is [4-[[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]amino]-4-oxobutyl] nitrate.

Molecular Properties

Compound Name[4-[[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]amino]-4-oxobutyl] nitrate
PubChem CID168852022
Molecular FormulaC15H20N2O6
Molecular Weight324.33 g/mol
Exact Mass324.13
IUPAC Name[4-[[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]amino]-4-oxobutyl] nitrate
SMILESC[C@H](Cc1ccc2c(c1)OCCO2)NC(=O)CCCO[N+](=O)[O-]
InChIInChI=1S/C15H20N2O6/c1-11(16-15(18)3-2-6-23-17(19)20)9-12-4-5-13-14(10-12)22-8-7-21-13/h4-5,10-11H,2-3,6-9H2,1H3,(H,16,18)/t11-/m1/s1
InChIKeyUGIACWSDPVPNCC-LLVKDONJSA-N
XLogP1.49
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]amino]-4-oxobutyl] nitrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]-5-oxopentyl] nitrate
CID 168971123
[4-[[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]amino]-4-oxobutoxy]-hydroxy-oxoazanium;molecular hydrogen
CID 168971126
N-butan-2-yl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propanamide
CID 60956610
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-ylpropanamide
CID 18121372
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methoxybutanamide
CID 94232170
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-ylpropan-2-amine
CID 82262479
N-[(2R)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-3-(4-methylsulfonylphenyl)propanamide
CID 100693287
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanoic acid
CID 82116705
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-heptan-2-ylpropanamide
CID 86944078
N-[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-3-phenylsulfanylpropanamide
CID 100692443
N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]octanamide
CID 70230572
(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-phenylpropanoylamino)propanoic acid
CID 57222913

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]amino]-4-oxobutyl] nitrate?
The IUPAC name of [4-[[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]amino]-4-oxobutyl] nitrate (CID 168852022) is [4-[[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]amino]-4-oxobutyl] nitrate.
What is the SMILES notation for [4-[[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]amino]-4-oxobutyl] nitrate?
The canonical SMILES for [4-[[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]amino]-4-oxobutyl] nitrate is C[C@H](Cc1ccc2c(c1)OCCO2)NC(=O)CCCO[N+](=O)[O-].
What is the InChIKey of [4-[[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]amino]-4-oxobutyl] nitrate?
The InChIKey is UGIACWSDPVPNCC-LLVKDONJSA-N. The full InChI is InChI=1S/C15H20N2O6/c1-11(16-15(18)3-2-6-23-17(19)20)9-12-4-5-13-14(10-12)22-8-7-21-13/h4-5,10-11H,2-3,6-9H2,1H3,(H,16,18)/t11-/m1/s1.
What are the key properties of [4-[[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]amino]-4-oxobutyl] nitrate?
[4-[[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]amino]-4-oxobutyl] nitrate has a molecular weight of 324.33 g/mol, XLogP of 1.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]amino]-4-oxobutyl] nitrate is sourced from PubChem (CID 168852022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).