dimethyl-[3-[[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetyl]amino]propyl]azanium

C20H27N2O4+ — CID 7582662

IUPACdimethyl-[3-[[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetyl]amino]propyl]azanium
SMILESC[NH+](C)CCCNC(=O)COc1ccc2c3c(c(=O)oc2c1)CCCC3
InChIInChI=1S/C20H26N2O4/c1-22(2)11-5-10-21-19(23)13-25-14-8-9-16-15-6-3-4-7-17(15)20(24)26-18(16)12-14/h8-9,12H,3-7,10-11,13H2,1-2H3,(H,21,23)/p+1
InChIKeyAWWXWMAKYRORCR-UHFFFAOYSA-O
MW359.45 g/mol
LogP0.70
Rot. Bonds7

About dimethyl-[3-[[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetyl]amino]propyl]azanium

dimethyl-[3-[[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetyl]amino]propyl]azanium (PubChem CID 7582662) has the molecular formula C20H27N2O4+ and a molecular weight of 359.45 g/mol. Its IUPAC name is dimethyl-[3-[[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetyl]amino]propyl]azanium.

Molecular Properties

Compound Namedimethyl-[3-[[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetyl]amino]propyl]azanium
PubChem CID7582662
Molecular FormulaC20H27N2O4+
Molecular Weight359.45 g/mol
Exact Mass359.20
IUPAC Namedimethyl-[3-[[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetyl]amino]propyl]azanium
SMILESC[NH+](C)CCCNC(=O)COc1ccc2c3c(c(=O)oc2c1)CCCC3
InChIInChI=1S/C20H26N2O4/c1-22(2)11-5-10-21-19(23)13-25-14-8-9-16-15-6-3-4-7-17(15)20(24)26-18(16)12-14/h8-9,12H,3-7,10-11,13H2,1-2H3,(H,21,23)/p+1
InChIKeyAWWXWMAKYRORCR-UHFFFAOYSA-O
XLogP0.70
TPSA72.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze dimethyl-[3-[[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetyl]amino]propyl]azanium with MolForge

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Launch Full Analysis

Related Compounds

N-(3-morpholin-4-ylpropyl)-2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetamide
CID 4908914
methyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 2055069
[2-(2-methoxyethylamino)-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 7983098
(2S)-5-(carbamoylamino)-2-[[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetyl]amino]pentanoic acid
CID 6851406
4-[[(2S)-2-[[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetyl]amino]pentanoyl]amino]butanoic acid
CID 42235459
3-(3,3-dimethyl-2-oxobutoxy)-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
CID 4914813
ethyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 2055070
[2-(2-methylpropylamino)-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 7983108
N-(5-fluoro-2-methylphenyl)-2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetamide
CID 7774634
N-(1-adamantylmethyl)-2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetamide
CID 7921272
3-[2-(4-methoxyphenyl)-2-oxoethoxy]-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
CID 4617441
2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(pyridin-3-ylmethyl)acetamide
CID 4902196

Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-[[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetyl]amino]propyl]azanium?
The IUPAC name of dimethyl-[3-[[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetyl]amino]propyl]azanium (CID 7582662) is dimethyl-[3-[[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetyl]amino]propyl]azanium.
What is the SMILES notation for dimethyl-[3-[[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetyl]amino]propyl]azanium?
The canonical SMILES for dimethyl-[3-[[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetyl]amino]propyl]azanium is C[NH+](C)CCCNC(=O)COc1ccc2c3c(c(=O)oc2c1)CCCC3.
What is the InChIKey of dimethyl-[3-[[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetyl]amino]propyl]azanium?
The InChIKey is AWWXWMAKYRORCR-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H26N2O4/c1-22(2)11-5-10-21-19(23)13-25-14-8-9-16-15-6-3-4-7-17(15)20(24)26-18(16)12-14/h8-9,12H,3-7,10-11,13H2,1-2H3,(H,21,23)/p+1.
What are the key properties of dimethyl-[3-[[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetyl]amino]propyl]azanium?
dimethyl-[3-[[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetyl]amino]propyl]azanium has a molecular weight of 359.45 g/mol, XLogP of 0.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-[[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetyl]amino]propyl]azanium is sourced from PubChem (CID 7582662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).