2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-(2-phenylethyl)carbamate

C25H30N2O4 — CID 164804564

IUPAC2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-(2-phenylethyl)carbamate
SMILESCCN(CC)c1ccc2c(C)c(CCOC(=O)NCCc3ccccc3)c(=O)oc2c1
InChIInChI=1S/C25H30N2O4/c1-4-27(5-2)20-11-12-21-18(3)22(24(28)31-23(21)17-20)14-16-30-25(29)26-15-13-19-9-7-6-8-10-19/h6-12,17H,4-5,13-16H2,1-3H3,(H,26,29)
InChIKeyVLLZUFCGZQRLNK-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.46
Rot. Bonds9

About 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-(2-phenylethyl)carbamate

2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-(2-phenylethyl)carbamate (PubChem CID 164804564) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-(2-phenylethyl)carbamate.

Molecular Properties

Compound Name2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-(2-phenylethyl)carbamate
PubChem CID164804564
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-(2-phenylethyl)carbamate
SMILESCCN(CC)c1ccc2c(C)c(CCOC(=O)NCCc3ccccc3)c(=O)oc2c1
InChIInChI=1S/C25H30N2O4/c1-4-27(5-2)20-11-12-21-18(3)22(24(28)31-23(21)17-20)14-16-30-25(29)26-15-13-19-9-7-6-8-10-19/h6-12,17H,4-5,13-16H2,1-3H3,(H,26,29)
InChIKeyVLLZUFCGZQRLNK-UHFFFAOYSA-N
XLogP4.46
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.46
H-Bond Donors ≤ 51
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 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-(2-phenylethyl)carbamate?
The IUPAC name of 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-(2-phenylethyl)carbamate (CID 164804564) is 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-(2-phenylethyl)carbamate.
What is the SMILES notation for 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-(2-phenylethyl)carbamate?
The canonical SMILES for 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-(2-phenylethyl)carbamate is CCN(CC)c1ccc2c(C)c(CCOC(=O)NCCc3ccccc3)c(=O)oc2c1.
What is the InChIKey of 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-(2-phenylethyl)carbamate?
The InChIKey is VLLZUFCGZQRLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-4-27(5-2)20-11-12-21-18(3)22(24(28)31-23(21)17-20)14-16-30-25(29)26-15-13-19-9-7-6-8-10-19/h6-12,17H,4-5,13-16H2,1-3H3,(H,26,29).
What are the key properties of 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-(2-phenylethyl)carbamate?
2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-(2-phenylethyl)carbamate has a molecular weight of 422.53 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-(2-phenylethyl)carbamate is sourced from PubChem (CID 164804564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).