ethyl N-[4-[(cyclohexylamino)methyl]-2-oxochromen-7-yl]carbamate

C19H24N2O4 — CID 4857227

IUPACethyl N-[4-[(cyclohexylamino)methyl]-2-oxochromen-7-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(CNC3CCCCC3)cc(=O)oc2c1
InChIInChI=1S/C19H24N2O4/c1-2-24-19(23)21-15-8-9-16-13(10-18(22)25-17(16)11-15)12-20-14-6-4-3-5-7-14/h8-11,14,20H,2-7,12H2,1H3,(H,21,23)
InChIKeyWULQGXWJZACQKI-UHFFFAOYSA-N
MW344.41 g/mol
LogP3.78
Rot. Bonds5

About ethyl N-[4-[(cyclohexylamino)methyl]-2-oxochromen-7-yl]carbamate

ethyl N-[4-[(cyclohexylamino)methyl]-2-oxochromen-7-yl]carbamate (PubChem CID 4857227) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is ethyl N-[4-[(cyclohexylamino)methyl]-2-oxochromen-7-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[(cyclohexylamino)methyl]-2-oxochromen-7-yl]carbamate
PubChem CID4857227
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Nameethyl N-[4-[(cyclohexylamino)methyl]-2-oxochromen-7-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(CNC3CCCCC3)cc(=O)oc2c1
InChIInChI=1S/C19H24N2O4/c1-2-24-19(23)21-15-8-9-16-13(10-18(22)25-17(16)11-15)12-20-14-6-4-3-5-7-14/h8-11,14,20H,2-7,12H2,1H3,(H,21,23)
InChIKeyWULQGXWJZACQKI-UHFFFAOYSA-N
XLogP3.78
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[(cyclohexylamino)methyl]-2-oxochromen-7-yl]carbamate?
The IUPAC name of ethyl N-[4-[(cyclohexylamino)methyl]-2-oxochromen-7-yl]carbamate (CID 4857227) is ethyl N-[4-[(cyclohexylamino)methyl]-2-oxochromen-7-yl]carbamate.
What is the SMILES notation for ethyl N-[4-[(cyclohexylamino)methyl]-2-oxochromen-7-yl]carbamate?
The canonical SMILES for ethyl N-[4-[(cyclohexylamino)methyl]-2-oxochromen-7-yl]carbamate is CCOC(=O)Nc1ccc2c(CNC3CCCCC3)cc(=O)oc2c1.
What is the InChIKey of ethyl N-[4-[(cyclohexylamino)methyl]-2-oxochromen-7-yl]carbamate?
The InChIKey is WULQGXWJZACQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-2-24-19(23)21-15-8-9-16-13(10-18(22)25-17(16)11-15)12-20-14-6-4-3-5-7-14/h8-11,14,20H,2-7,12H2,1H3,(H,21,23).
What are the key properties of ethyl N-[4-[(cyclohexylamino)methyl]-2-oxochromen-7-yl]carbamate?
ethyl N-[4-[(cyclohexylamino)methyl]-2-oxochromen-7-yl]carbamate has a molecular weight of 344.41 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[(cyclohexylamino)methyl]-2-oxochromen-7-yl]carbamate is sourced from PubChem (CID 4857227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).