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

C24H30N2O5 — CID 10410205

IUPAC(N,N'-dicyclohexylcarbamimidoyl) 7-methoxy-2-oxochromene-3-carboxylate
SMILESCOc1ccc2cc(C(=O)O/C(=N/C3CCCCC3)NC3CCCCC3)c(=O)oc2c1
InChIInChI=1S/C24H30N2O5/c1-29-19-13-12-16-14-20(22(27)30-21(16)15-19)23(28)31-24(25-17-8-4-2-5-9-17)26-18-10-6-3-7-11-18/h12-15,17-18H,2-11H2,1H3,(H,25,26)
InChIKeyKOZAWEVFHXHOBU-UHFFFAOYSA-N
MW426.51 g/mol
LogP4.57
Rot. Bonds4

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

(N,N'-dicyclohexylcarbamimidoyl) 7-methoxy-2-oxochromene-3-carboxylate (PubChem CID 10410205) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is (N,N'-dicyclohexylcarbamimidoyl) 7-methoxy-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name(N,N'-dicyclohexylcarbamimidoyl) 7-methoxy-2-oxochromene-3-carboxylate
PubChem CID10410205
Molecular FormulaC24H30N2O5
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC Name(N,N'-dicyclohexylcarbamimidoyl) 7-methoxy-2-oxochromene-3-carboxylate
SMILESCOc1ccc2cc(C(=O)O/C(=N/C3CCCCC3)NC3CCCCC3)c(=O)oc2c1
InChIInChI=1S/C24H30N2O5/c1-29-19-13-12-16-14-20(22(27)30-21(16)15-19)23(28)31-24(25-17-8-4-2-5-9-17)26-18-10-6-3-7-11-18/h12-15,17-18H,2-11H2,1H3,(H,25,26)
InChIKeyKOZAWEVFHXHOBU-UHFFFAOYSA-N
XLogP4.57
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
7-methoxy-N-[4-[(7-methoxy-2-oxochromene-3-carbonyl)amino]butyl]-2-oxochromene-3-carboxamide
CID 44414255
3-Carboxamido coumarin, 41
CID 42618007
[8-(3-methylbut-2-enyl)-2-oxochromen-7-yl] N-cyclohexylcarbamate
CID 162667422
methyl 7-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-oxochromene-3-carboxylate
CID 139246790
(N,N'-dicyclohexylcarbamimidoyl) 2-oxo-6-(trifluoromethoxy)chromene-3-carboxylate
CID 10050822
[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 19186433
(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'-dicyclohexylcarbamimidate
CID 12585407

Frequently Asked Questions

What is the IUPAC name of (N,N'-dicyclohexylcarbamimidoyl) 7-methoxy-2-oxochromene-3-carboxylate?
The IUPAC name of (N,N'-dicyclohexylcarbamimidoyl) 7-methoxy-2-oxochromene-3-carboxylate (CID 10410205) is (N,N'-dicyclohexylcarbamimidoyl) 7-methoxy-2-oxochromene-3-carboxylate.
What is the SMILES notation for (N,N'-dicyclohexylcarbamimidoyl) 7-methoxy-2-oxochromene-3-carboxylate?
The canonical SMILES for (N,N'-dicyclohexylcarbamimidoyl) 7-methoxy-2-oxochromene-3-carboxylate is COc1ccc2cc(C(=O)O/C(=N/C3CCCCC3)NC3CCCCC3)c(=O)oc2c1.
What is the InChIKey of (N,N'-dicyclohexylcarbamimidoyl) 7-methoxy-2-oxochromene-3-carboxylate?
The InChIKey is KOZAWEVFHXHOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5/c1-29-19-13-12-16-14-20(22(27)30-21(16)15-19)23(28)31-24(25-17-8-4-2-5-9-17)26-18-10-6-3-7-11-18/h12-15,17-18H,2-11H2,1H3,(H,25,26).
What are the key properties of (N,N'-dicyclohexylcarbamimidoyl) 7-methoxy-2-oxochromene-3-carboxylate?
(N,N'-dicyclohexylcarbamimidoyl) 7-methoxy-2-oxochromene-3-carboxylate has a molecular weight of 426.51 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (N,N'-dicyclohexylcarbamimidoyl) 7-methoxy-2-oxochromene-3-carboxylate is sourced from PubChem (CID 10410205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).