(7-methoxy-2-oxochromen-4-yl)methyl N,N'-dicyclohexylcarbamimidate

C24H32N2O4 — CID 12585407

IUPAC(7-methoxy-2-oxochromen-4-yl)methyl N,N'-dicyclohexylcarbamimidate
SMILESCOc1ccc2c(CO/C(=N\C3CCCCC3)NC3CCCCC3)cc(=O)oc2c1
InChIInChI=1S/C24H32N2O4/c1-28-20-12-13-21-17(14-23(27)30-22(21)15-20)16-29-24(25-18-8-4-2-5-9-18)26-19-10-6-3-7-11-19/h12-15,18-19H,2-11,16H2,1H3,(H,25,26)
InChIKeySRUXYGYRSCYDOV-UHFFFAOYSA-N
MW412.53 g/mol
LogP4.93
Rot. Bonds5

About (7-methoxy-2-oxochromen-4-yl)methyl N,N'-dicyclohexylcarbamimidate

(7-methoxy-2-oxochromen-4-yl)methyl N,N'-dicyclohexylcarbamimidate (PubChem CID 12585407) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is (7-methoxy-2-oxochromen-4-yl)methyl N,N'-dicyclohexylcarbamimidate.

Molecular Properties

Compound Name(7-methoxy-2-oxochromen-4-yl)methyl N,N'-dicyclohexylcarbamimidate
PubChem CID12585407
Molecular FormulaC24H32N2O4
Molecular Weight412.53 g/mol
Exact Mass412.24
IUPAC Name(7-methoxy-2-oxochromen-4-yl)methyl N,N'-dicyclohexylcarbamimidate
SMILESCOc1ccc2c(CO/C(=N\C3CCCCC3)NC3CCCCC3)cc(=O)oc2c1
InChIInChI=1S/C24H32N2O4/c1-28-20-12-13-21-17(14-23(27)30-22(21)15-20)16-29-24(25-18-8-4-2-5-9-18)26-19-10-6-3-7-11-19/h12-15,18-19H,2-11,16H2,1H3,(H,25,26)
InChIKeySRUXYGYRSCYDOV-UHFFFAOYSA-N
XLogP4.93
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.93
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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Frequently Asked Questions

What is the IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl N,N'-dicyclohexylcarbamimidate?
The IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl N,N'-dicyclohexylcarbamimidate (CID 12585407) is (7-methoxy-2-oxochromen-4-yl)methyl N,N'-dicyclohexylcarbamimidate.
What is the SMILES notation for (7-methoxy-2-oxochromen-4-yl)methyl N,N'-dicyclohexylcarbamimidate?
The canonical SMILES for (7-methoxy-2-oxochromen-4-yl)methyl N,N'-dicyclohexylcarbamimidate is COc1ccc2c(CO/C(=N\C3CCCCC3)NC3CCCCC3)cc(=O)oc2c1.
What is the InChIKey of (7-methoxy-2-oxochromen-4-yl)methyl N,N'-dicyclohexylcarbamimidate?
The InChIKey is SRUXYGYRSCYDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4/c1-28-20-12-13-21-17(14-23(27)30-22(21)15-20)16-29-24(25-18-8-4-2-5-9-18)26-19-10-6-3-7-11-19/h12-15,18-19H,2-11,16H2,1H3,(H,25,26).
What are the key properties of (7-methoxy-2-oxochromen-4-yl)methyl N,N'-dicyclohexylcarbamimidate?
(7-methoxy-2-oxochromen-4-yl)methyl N,N'-dicyclohexylcarbamimidate has a molecular weight of 412.53 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-2-oxochromen-4-yl)methyl N,N'-dicyclohexylcarbamimidate is sourced from PubChem (CID 12585407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).