[N,N'-di(propan-2-yl)carbamimidoyl] 5,7-dimethoxy-2-oxochromene-3-carboxylate

C19H24N2O6 — CID 100953049

IUPAC[N,N'-di(propan-2-yl)carbamimidoyl] 5,7-dimethoxy-2-oxochromene-3-carboxylate
SMILESCOc1cc(OC)c2cc(C(=O)O/C(=N/C(C)C)NC(C)C)c(=O)oc2c1
InChIInChI=1S/C19H24N2O6/c1-10(2)20-19(21-11(3)4)27-18(23)14-9-13-15(25-6)7-12(24-5)8-16(13)26-17(14)22/h7-11H,1-6H3,(H,20,21)
InChIKeyNIGDARLSYFQYIQ-UHFFFAOYSA-N
MW376.41 g/mol
LogP2.73
Rot. Bonds5

About [N,N'-di(propan-2-yl)carbamimidoyl] 5,7-dimethoxy-2-oxochromene-3-carboxylate

[N,N'-di(propan-2-yl)carbamimidoyl] 5,7-dimethoxy-2-oxochromene-3-carboxylate (PubChem CID 100953049) has the molecular formula C19H24N2O6 and a molecular weight of 376.41 g/mol. Its IUPAC name is [N,N'-di(propan-2-yl)carbamimidoyl] 5,7-dimethoxy-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[N,N'-di(propan-2-yl)carbamimidoyl] 5,7-dimethoxy-2-oxochromene-3-carboxylate
PubChem CID100953049
Molecular FormulaC19H24N2O6
Molecular Weight376.41 g/mol
Exact Mass376.16
IUPAC Name[N,N'-di(propan-2-yl)carbamimidoyl] 5,7-dimethoxy-2-oxochromene-3-carboxylate
SMILESCOc1cc(OC)c2cc(C(=O)O/C(=N/C(C)C)NC(C)C)c(=O)oc2c1
InChIInChI=1S/C19H24N2O6/c1-10(2)20-19(21-11(3)4)27-18(23)14-9-13-15(25-6)7-12(24-5)8-16(13)26-17(14)22/h7-11H,1-6H3,(H,20,21)
InChIKeyNIGDARLSYFQYIQ-UHFFFAOYSA-N
XLogP2.73
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-oxo-2H-chromen-7-yl 3-((tert-butoxycarbonyl)amino)propanoate
CID 657485
2-(Tert-butoxycarbonylamino)propionic acid (2-ketochromen-7-yl) ester
CID 657684
Methyl 2-oxo-7-[2-(prop-2-ynylamino)ethoxy]chromene-3-carboxylate
CID 76310839
methyl 7-[(2S)-2-aminopropoxy]-2-oxochromene-3-carboxylate
CID 102499629
methyl 7-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-oxochromene-3-carboxylate
CID 139246790
(N,N'-dicyclohexylcarbamimidoyl) 2-oxochromene-3-carboxylate
CID 10069323
(N,N'-dicyclohexylcarbamimidoyl) 5,7-dimethoxy-2-oxochromene-3-carboxylate
CID 10456763
(7-methoxy-2-oxochromen-4-yl)methyl N,N'-dicyclohexylcarbamimidate
CID 12585407
(7-methoxy-2-oxochromen-4-yl)methyl N,N'-di(propan-2-yl)carbamimidate
CID 12924895
tert-butyl 2-(3-acetyl-2-oxo-2H-chromen-7-yloxy)ethylcarbamate
CID 89655025
(7-methoxy-2-oxochromen-4-yl) N,N'-dicyclohexyl-N-methylcarbamimidate
CID 139785163
7-(2-amino-3-butoxypropoxy)-3-[(2E)-2-ethenylpenta-2,4-dienoyl]chromen-2-one
CID 144005486

Frequently Asked Questions

What is the IUPAC name of [N,N'-di(propan-2-yl)carbamimidoyl] 5,7-dimethoxy-2-oxochromene-3-carboxylate?
The IUPAC name of [N,N'-di(propan-2-yl)carbamimidoyl] 5,7-dimethoxy-2-oxochromene-3-carboxylate (CID 100953049) is [N,N'-di(propan-2-yl)carbamimidoyl] 5,7-dimethoxy-2-oxochromene-3-carboxylate.
What is the SMILES notation for [N,N'-di(propan-2-yl)carbamimidoyl] 5,7-dimethoxy-2-oxochromene-3-carboxylate?
The canonical SMILES for [N,N'-di(propan-2-yl)carbamimidoyl] 5,7-dimethoxy-2-oxochromene-3-carboxylate is COc1cc(OC)c2cc(C(=O)O/C(=N/C(C)C)NC(C)C)c(=O)oc2c1.
What is the InChIKey of [N,N'-di(propan-2-yl)carbamimidoyl] 5,7-dimethoxy-2-oxochromene-3-carboxylate?
The InChIKey is NIGDARLSYFQYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O6/c1-10(2)20-19(21-11(3)4)27-18(23)14-9-13-15(25-6)7-12(24-5)8-16(13)26-17(14)22/h7-11H,1-6H3,(H,20,21).
What are the key properties of [N,N'-di(propan-2-yl)carbamimidoyl] 5,7-dimethoxy-2-oxochromene-3-carboxylate?
[N,N'-di(propan-2-yl)carbamimidoyl] 5,7-dimethoxy-2-oxochromene-3-carboxylate has a molecular weight of 376.41 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [N,N'-di(propan-2-yl)carbamimidoyl] 5,7-dimethoxy-2-oxochromene-3-carboxylate is sourced from PubChem (CID 100953049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).