3-[[(2S)-2-(4,8-dimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]propyl-dimethylazanium

C19H27N2O4+ — CID 7599873

IUPAC3-[[(2S)-2-(4,8-dimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]propyl-dimethylazanium
SMILESCc1cc(=O)oc2c(C)c(O[C@@H](C)C(=O)NCCC[NH+](C)C)ccc12
InChIInChI=1S/C19H26N2O4/c1-12-11-17(22)25-18-13(2)16(8-7-15(12)18)24-14(3)19(23)20-9-6-10-21(4)5/h7-8,11,14H,6,9-10H2,1-5H3,(H,20,23)/p+1/t14-/m0/s1
InChIKeyNCDADOQVULCOLK-AWEZNQCLSA-O
MW347.44 g/mol
LogP0.83
Rot. Bonds7

About 3-[[(2S)-2-(4,8-dimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]propyl-dimethylazanium

3-[[(2S)-2-(4,8-dimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]propyl-dimethylazanium (PubChem CID 7599873) has the molecular formula C19H27N2O4+ and a molecular weight of 347.44 g/mol. Its IUPAC name is 3-[[(2S)-2-(4,8-dimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[[(2S)-2-(4,8-dimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]propyl-dimethylazanium
PubChem CID7599873
Molecular FormulaC19H27N2O4+
Molecular Weight347.44 g/mol
Exact Mass347.20
IUPAC Name3-[[(2S)-2-(4,8-dimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]propyl-dimethylazanium
SMILESCc1cc(=O)oc2c(C)c(O[C@@H](C)C(=O)NCCC[NH+](C)C)ccc12
InChIInChI=1S/C19H26N2O4/c1-12-11-17(22)25-18-13(2)16(8-7-15(12)18)24-14(3)19(23)20-9-6-10-21(4)5/h7-8,11,14H,6,9-10H2,1-5H3,(H,20,23)/p+1/t14-/m0/s1
InChIKeyNCDADOQVULCOLK-AWEZNQCLSA-O
XLogP0.83
TPSA72.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 50.83
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'}

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Related Compounds

(2R)-2-(4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(pyridin-4-ylmethyl)propanamide
CID 7596637
2-(4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(pyridin-4-ylmethyl)propanamide
CID 4905099
(2S)-2-(4,8-dimethyl-2-oxochromen-7-yl)oxy-N-[(2R)-2-hydroxy-2-phenylethyl]propanamide
CID 40634128
4,8-dimethyl-7-(3-oxobutan-2-yloxy)chromen-2-one
CID 4914824
2-(4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(pyridin-3-ylmethyl)propanamide
CID 4906580
N-(3-hydroxypropyl)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanamide
CID 4904032
N-[3-(dimethylamino)propyl]-2-(4,8-dimethyl-2-oxochromen-7-yl)oxyacetamide
CID 4903604
(2R)-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-N-(pyridin-4-ylmethyl)propanamide
CID 7618429
6-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]hexanoic acid
CID 3849242
(2R)-2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxy-N-(pyridin-2-ylmethyl)propanamide
CID 7632625
2-[[(2R)-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]acetate
CID 7086909
(2S)-2-[[(2S)-2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]hexanoic acid
CID 6351192

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-(4,8-dimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]propyl-dimethylazanium?
The IUPAC name of 3-[[(2S)-2-(4,8-dimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]propyl-dimethylazanium (CID 7599873) is 3-[[(2S)-2-(4,8-dimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]propyl-dimethylazanium.
What is the SMILES notation for 3-[[(2S)-2-(4,8-dimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]propyl-dimethylazanium?
The canonical SMILES for 3-[[(2S)-2-(4,8-dimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]propyl-dimethylazanium is Cc1cc(=O)oc2c(C)c(O[C@@H](C)C(=O)NCCC[NH+](C)C)ccc12.
What is the InChIKey of 3-[[(2S)-2-(4,8-dimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]propyl-dimethylazanium?
The InChIKey is NCDADOQVULCOLK-AWEZNQCLSA-O. The full InChI is InChI=1S/C19H26N2O4/c1-12-11-17(22)25-18-13(2)16(8-7-15(12)18)24-14(3)19(23)20-9-6-10-21(4)5/h7-8,11,14H,6,9-10H2,1-5H3,(H,20,23)/p+1/t14-/m0/s1.
What are the key properties of 3-[[(2S)-2-(4,8-dimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]propyl-dimethylazanium?
3-[[(2S)-2-(4,8-dimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]propyl-dimethylazanium has a molecular weight of 347.44 g/mol, XLogP of 0.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-(4,8-dimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]propyl-dimethylazanium is sourced from PubChem (CID 7599873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).