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

C23H28N2O4 — CID 10069323

IUPAC(N,N'-dicyclohexylcarbamimidoyl) 2-oxochromene-3-carboxylate
SMILESO=C(O/C(=N/C1CCCCC1)NC1CCCCC1)c1cc2ccccc2oc1=O
InChIInChI=1S/C23H28N2O4/c26-21-19(15-16-9-7-8-14-20(16)28-21)22(27)29-23(24-17-10-3-1-4-11-17)25-18-12-5-2-6-13-18/h7-9,14-15,17-18H,1-6,10-13H2,(H,24,25)
InChIKeyYCGVPRGCVPVZCB-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.56
Rot. Bonds3

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

(N,N'-dicyclohexylcarbamimidoyl) 2-oxochromene-3-carboxylate (PubChem CID 10069323) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is (N,N'-dicyclohexylcarbamimidoyl) 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name(N,N'-dicyclohexylcarbamimidoyl) 2-oxochromene-3-carboxylate
PubChem CID10069323
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name(N,N'-dicyclohexylcarbamimidoyl) 2-oxochromene-3-carboxylate
SMILESO=C(O/C(=N/C1CCCCC1)NC1CCCCC1)c1cc2ccccc2oc1=O
InChIInChI=1S/C23H28N2O4/c26-21-19(15-16-9-7-8-14-20(16)28-21)22(27)29-23(24-17-10-3-1-4-11-17)25-18-12-5-2-6-13-18/h7-9,14-15,17-18H,1-6,10-13H2,(H,24,25)
InChIKeyYCGVPRGCVPVZCB-UHFFFAOYSA-N
XLogP4.56
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.56
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'-dicyclohexylcarbamimidoyl)selanylcarbonylphenyl] acetate
CID 175678283
(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
(N,N'-dicyclohexylcarbamimidoyl) 6,8-dichloro-2-oxochromene-3-carboxylate
CID 10457194
(N,N'-dicyclohexylcarbamimidoyl) 6,8-dibromo-2-oxochromene-3-carboxylate
CID 11757374
(7-methoxy-2-oxochromen-4-yl)methyl N,N'-dicyclohexylcarbamimidate
CID 12585407
(2-oxochromen-3-yl)methyl N-[3-(diaminomethylideneamino)propyl]carbamate
CID 146227966
2-oxo-N-[4-[(2-oxochromene-3-carbonyl)amino]cyclohexyl]chromene-3-carboxamide
CID 4690670
(N,N'-dicyclohexylcarbamimidoyl) 7-methoxy-2-oxochromene-3-carboxylate
CID 10410205
(N,N'-dicyclohexylcarbamimidoyl) 6,8-diiodo-2-oxochromene-3-carboxylate
CID 15370087

Frequently Asked Questions

What is the IUPAC name of (N,N'-dicyclohexylcarbamimidoyl) 2-oxochromene-3-carboxylate?
The IUPAC name of (N,N'-dicyclohexylcarbamimidoyl) 2-oxochromene-3-carboxylate (CID 10069323) is (N,N'-dicyclohexylcarbamimidoyl) 2-oxochromene-3-carboxylate.
What is the SMILES notation for (N,N'-dicyclohexylcarbamimidoyl) 2-oxochromene-3-carboxylate?
The canonical SMILES for (N,N'-dicyclohexylcarbamimidoyl) 2-oxochromene-3-carboxylate is O=C(O/C(=N/C1CCCCC1)NC1CCCCC1)c1cc2ccccc2oc1=O.
What is the InChIKey of (N,N'-dicyclohexylcarbamimidoyl) 2-oxochromene-3-carboxylate?
The InChIKey is YCGVPRGCVPVZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c26-21-19(15-16-9-7-8-14-20(16)28-21)22(27)29-23(24-17-10-3-1-4-11-17)25-18-12-5-2-6-13-18/h7-9,14-15,17-18H,1-6,10-13H2,(H,24,25).
What are the key properties of (N,N'-dicyclohexylcarbamimidoyl) 2-oxochromene-3-carboxylate?
(N,N'-dicyclohexylcarbamimidoyl) 2-oxochromene-3-carboxylate has a molecular weight of 396.49 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (N,N'-dicyclohexylcarbamimidoyl) 2-oxochromene-3-carboxylate is sourced from PubChem (CID 10069323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).