3-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propyl-dimethylazanium

C18H24ClN2O4+ — CID 7599624

IUPAC3-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propyl-dimethylazanium
SMILESCOc1cc2oc(=O)c(CC(=O)NCCC[NH+](C)C)c(C)c2cc1Cl
InChIInChI=1S/C18H23ClN2O4/c1-11-12-8-14(19)16(24-4)10-15(12)25-18(23)13(11)9-17(22)20-6-5-7-21(2)3/h8,10H,5-7,9H2,1-4H3,(H,20,22)/p+1
InChIKeyJNHHHFYWMDGHBG-UHFFFAOYSA-O
MW367.85 g/mol
LogP0.96
Rot. Bonds7

About 3-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propyl-dimethylazanium

3-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propyl-dimethylazanium (PubChem CID 7599624) has the molecular formula C18H24ClN2O4+ and a molecular weight of 367.85 g/mol. Its IUPAC name is 3-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propyl-dimethylazanium
PubChem CID7599624
Molecular FormulaC18H24ClN2O4+
Molecular Weight367.85 g/mol
Exact Mass367.14
IUPAC Name3-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propyl-dimethylazanium
SMILESCOc1cc2oc(=O)c(CC(=O)NCCC[NH+](C)C)c(C)c2cc1Cl
InChIInChI=1S/C18H23ClN2O4/c1-11-12-8-14(19)16(24-4)10-15(12)25-18(23)13(11)9-17(22)20-6-5-7-21(2)3/h8,10H,5-7,9H2,1-4H3,(H,20,22)/p+1
InChIKeyJNHHHFYWMDGHBG-UHFFFAOYSA-O
XLogP0.96
TPSA72.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.85
LogP ≤ 50.96
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

2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 4914071
2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)-N-cyclopropylacetamide
CID 4908372
2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)-N-(furan-2-ylmethyl)acetamide
CID 4914066
2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 4974861
5-(carbamoylamino)-2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid
CID 3741271
N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetamide
CID 100850546
2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-(4-chlorophenyl)propanoic acid
CID 3789070
methyl 2-[6-chloro-4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]acetate
CID 907261
methyl 2-[6-chloro-4-methyl-2-oxo-7-(3-oxobutan-2-yloxy)chromen-3-yl]acetate
CID 2946152
2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 6228182
2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 4834312
N-butyl-2-(2,5-dichloro-4-methoxyphenyl)acetamide
CID 110769539

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propyl-dimethylazanium?
The IUPAC name of 3-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propyl-dimethylazanium (CID 7599624) is 3-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propyl-dimethylazanium.
What is the SMILES notation for 3-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propyl-dimethylazanium?
The canonical SMILES for 3-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propyl-dimethylazanium is COc1cc2oc(=O)c(CC(=O)NCCC[NH+](C)C)c(C)c2cc1Cl.
What is the InChIKey of 3-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propyl-dimethylazanium?
The InChIKey is JNHHHFYWMDGHBG-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H23ClN2O4/c1-11-12-8-14(19)16(24-4)10-15(12)25-18(23)13(11)9-17(22)20-6-5-7-21(2)3/h8,10H,5-7,9H2,1-4H3,(H,20,22)/p+1.
What are the key properties of 3-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propyl-dimethylazanium?
3-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propyl-dimethylazanium has a molecular weight of 367.85 g/mol, XLogP of 0.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propyl-dimethylazanium is sourced from PubChem (CID 7599624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).