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

C17H20N2O4 — CID 100953042

IUPAC[N,N'-di(propan-2-yl)carbamimidoyl] 2-oxochromene-3-carboxylate
SMILESCC(C)/N=C(\NC(C)C)OC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C17H20N2O4/c1-10(2)18-17(19-11(3)4)23-16(21)13-9-12-7-5-6-8-14(12)22-15(13)20/h5-11H,1-4H3,(H,18,19)
InChIKeyOAZHVPSDGVWIEO-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.71
Rot. Bonds3

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

[N,N'-di(propan-2-yl)carbamimidoyl] 2-oxochromene-3-carboxylate (PubChem CID 100953042) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is [N,N'-di(propan-2-yl)carbamimidoyl] 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[N,N'-di(propan-2-yl)carbamimidoyl] 2-oxochromene-3-carboxylate
PubChem CID100953042
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name[N,N'-di(propan-2-yl)carbamimidoyl] 2-oxochromene-3-carboxylate
SMILESCC(C)/N=C(\NC(C)C)OC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C17H20N2O4/c1-10(2)18-17(19-11(3)4)23-16(21)13-9-12-7-5-6-8-14(12)22-15(13)20/h5-11H,1-4H3,(H,18,19)
InChIKeyOAZHVPSDGVWIEO-UHFFFAOYSA-N
XLogP2.71
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(N,N'-dicyclohexylcarbamimidoyl) 2-oxo-6-(trifluoromethoxy)chromene-3-carboxylate
CID 10050822
[2-[N,N'-di(propan-2-yl)carbamimidoyl]selanylcarbonylphenyl] acetate
CID 172056771
[2-(N,N'-dicyclohexylcarbamimidoyl)selanylcarbonylphenyl] acetate
CID 175678283
(N,N'-dicyclohexylcarbamimidoyl) 2-oxochromene-3-carboxylate
CID 10069323
(N,N'-dicyclohexylcarbamimidoyl) 6-bromo-2-oxochromene-3-carboxylate
CID 10096492
(N,N'-dicyclohexylcarbamimidoyl) 6-chloro-2-oxochromene-3-carboxylate
CID 10320508
(N,N'-dicyclohexylcarbamimidoyl) 5,7-dimethoxy-2-oxochromene-3-carboxylate
CID 10456763
(7-methoxy-2-oxochromen-4-yl)methyl N,N'-di(propan-2-yl)carbamimidate
CID 12924895
N-ethylethanamine;3-methylchromen-2-one
CID 19758433
4,5-dihydro-1H-imidazol-2-yl 4H-chromene-2-carboxylate
CID 67823533
(2-oxochromen-3-yl)methyl N-[2-(diethylamino)ethyl]carbamate
CID 139325094
O-[(2-oxochromen-3-yl)methyl] N-[2-(diaminomethylideneamino)ethyl]carbamothioate
CID 139325148

Frequently Asked Questions

What is the IUPAC name of [N,N'-di(propan-2-yl)carbamimidoyl] 2-oxochromene-3-carboxylate?
The IUPAC name of [N,N'-di(propan-2-yl)carbamimidoyl] 2-oxochromene-3-carboxylate (CID 100953042) is [N,N'-di(propan-2-yl)carbamimidoyl] 2-oxochromene-3-carboxylate.
What is the SMILES notation for [N,N'-di(propan-2-yl)carbamimidoyl] 2-oxochromene-3-carboxylate?
The canonical SMILES for [N,N'-di(propan-2-yl)carbamimidoyl] 2-oxochromene-3-carboxylate is CC(C)/N=C(\NC(C)C)OC(=O)c1cc2ccccc2oc1=O.
What is the InChIKey of [N,N'-di(propan-2-yl)carbamimidoyl] 2-oxochromene-3-carboxylate?
The InChIKey is OAZHVPSDGVWIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-10(2)18-17(19-11(3)4)23-16(21)13-9-12-7-5-6-8-14(12)22-15(13)20/h5-11H,1-4H3,(H,18,19).
What are the key properties of [N,N'-di(propan-2-yl)carbamimidoyl] 2-oxochromene-3-carboxylate?
[N,N'-di(propan-2-yl)carbamimidoyl] 2-oxochromene-3-carboxylate has a molecular weight of 316.36 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [N,N'-di(propan-2-yl)carbamimidoyl] 2-oxochromene-3-carboxylate is sourced from PubChem (CID 100953042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).