(N,N'-dicyclohexylcarbamimidoyl) 5,7-dimethoxy-2-oxochromene-3-carboxylate

C25H32N2O6 — CID 10456763

IUPAC(N,N'-dicyclohexylcarbamimidoyl) 5,7-dimethoxy-2-oxochromene-3-carboxylate
SMILESCOc1cc(OC)c2cc(C(=O)O/C(=N\C3CCCCC3)NC3CCCCC3)c(=O)oc2c1
InChIInChI=1S/C25H32N2O6/c1-30-18-13-21(31-2)19-15-20(23(28)32-22(19)14-18)24(29)33-25(26-16-9-5-3-6-10-16)27-17-11-7-4-8-12-17/h13-17H,3-12H2,1-2H3,(H,26,27)
InChIKeyWFAPIRZXHVGJEF-UHFFFAOYSA-N
MW456.54 g/mol
LogP4.58
Rot. Bonds5

About (N,N'-dicyclohexylcarbamimidoyl) 5,7-dimethoxy-2-oxochromene-3-carboxylate

(N,N'-dicyclohexylcarbamimidoyl) 5,7-dimethoxy-2-oxochromene-3-carboxylate (PubChem CID 10456763) has the molecular formula C25H32N2O6 and a molecular weight of 456.54 g/mol. Its IUPAC name is (N,N'-dicyclohexylcarbamimidoyl) 5,7-dimethoxy-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name(N,N'-dicyclohexylcarbamimidoyl) 5,7-dimethoxy-2-oxochromene-3-carboxylate
PubChem CID10456763
Molecular FormulaC25H32N2O6
Molecular Weight456.54 g/mol
Exact Mass456.23
IUPAC Name(N,N'-dicyclohexylcarbamimidoyl) 5,7-dimethoxy-2-oxochromene-3-carboxylate
SMILESCOc1cc(OC)c2cc(C(=O)O/C(=N\C3CCCCC3)NC3CCCCC3)c(=O)oc2c1
InChIInChI=1S/C25H32N2O6/c1-30-18-13-21(31-2)19-15-20(23(28)32-22(19)14-18)24(29)33-25(26-16-9-5-3-6-10-16)27-17-11-7-4-8-12-17/h13-17H,3-12H2,1-2H3,(H,26,27)
InChIKeyWFAPIRZXHVGJEF-UHFFFAOYSA-N
XLogP4.58
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.58
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

N-cyclohexyl-7-methoxy-2-oxochromene-3-carboxamide
CID 935150
3-Carboxamido coumarin, 41
CID 42618007
(N,N'-dicyclohexylcarbamimidoyl) 2-oxo-6-(trifluoromethoxy)chromene-3-carboxylate
CID 10050822
(N,N'-dicyclohexylcarbamimidoyl) 2-oxochromene-3-carboxylate
CID 10069323
(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
(7-methoxy-2-oxochromen-4-yl) N,N'-dicyclohexyl-N-methylcarbamimidate
CID 139785163
3-[3-(Cyclohexylamino)propanoyl]-7-methoxychromen-2-one;hydrochloride
CID 141520131
N-cyclohexyl-7-ethoxy-2-oxochromene-3-carboxamide
CID 5262766
N-cyclohexyl-2-oxo-7-propoxychromene-3-carboxamide
CID 5263457
N-cyclohexyl-N-(cyclohexylcarbamoyl)-7-methoxy-2-oxochromene-3-carboxamide
CID 10025485
(N,N'-dicyclohexylcarbamimidoyl) 7-methoxy-2-oxochromene-3-carboxylate
CID 10410205

Frequently Asked Questions

What is the IUPAC name of (N,N'-dicyclohexylcarbamimidoyl) 5,7-dimethoxy-2-oxochromene-3-carboxylate?
The IUPAC name of (N,N'-dicyclohexylcarbamimidoyl) 5,7-dimethoxy-2-oxochromene-3-carboxylate (CID 10456763) is (N,N'-dicyclohexylcarbamimidoyl) 5,7-dimethoxy-2-oxochromene-3-carboxylate.
What is the SMILES notation for (N,N'-dicyclohexylcarbamimidoyl) 5,7-dimethoxy-2-oxochromene-3-carboxylate?
The canonical SMILES for (N,N'-dicyclohexylcarbamimidoyl) 5,7-dimethoxy-2-oxochromene-3-carboxylate is COc1cc(OC)c2cc(C(=O)O/C(=N\C3CCCCC3)NC3CCCCC3)c(=O)oc2c1.
What is the InChIKey of (N,N'-dicyclohexylcarbamimidoyl) 5,7-dimethoxy-2-oxochromene-3-carboxylate?
The InChIKey is WFAPIRZXHVGJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O6/c1-30-18-13-21(31-2)19-15-20(23(28)32-22(19)14-18)24(29)33-25(26-16-9-5-3-6-10-16)27-17-11-7-4-8-12-17/h13-17H,3-12H2,1-2H3,(H,26,27).
What are the key properties of (N,N'-dicyclohexylcarbamimidoyl) 5,7-dimethoxy-2-oxochromene-3-carboxylate?
(N,N'-dicyclohexylcarbamimidoyl) 5,7-dimethoxy-2-oxochromene-3-carboxylate has a molecular weight of 456.54 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (N,N'-dicyclohexylcarbamimidoyl) 5,7-dimethoxy-2-oxochromene-3-carboxylate is sourced from PubChem (CID 10456763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).