2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[[3-(1H-imidazol-5-yl)phenyl]methyl]carbamate

C27H30N4O4 — CID 155908682

IUPAC2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[[3-(1H-imidazol-5-yl)phenyl]methyl]carbamate
SMILESCCN(CC)c1ccc2c(C)c(CCOC(=O)NCc3cccc(-c4cnc[nH]4)c3)c(=O)oc2c1
InChIInChI=1S/C27H30N4O4/c1-4-31(5-2)21-9-10-22-18(3)23(26(32)35-25(22)14-21)11-12-34-27(33)29-15-19-7-6-8-20(13-19)24-16-28-17-30-24/h6-10,13-14,16-17H,4-5,11-12,15H2,1-3H3,(H,28,30)(H,29,33)
InChIKeyWFSFODPKYFDLDK-UHFFFAOYSA-N
MW474.56 g/mol
LogP4.81
Rot. Bonds9

About 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[[3-(1H-imidazol-5-yl)phenyl]methyl]carbamate

2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[[3-(1H-imidazol-5-yl)phenyl]methyl]carbamate (PubChem CID 155908682) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[[3-(1H-imidazol-5-yl)phenyl]methyl]carbamate.

Molecular Properties

Compound Name2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[[3-(1H-imidazol-5-yl)phenyl]methyl]carbamate
PubChem CID155908682
Molecular FormulaC27H30N4O4
Molecular Weight474.56 g/mol
Exact Mass474.23
IUPAC Name2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[[3-(1H-imidazol-5-yl)phenyl]methyl]carbamate
SMILESCCN(CC)c1ccc2c(C)c(CCOC(=O)NCc3cccc(-c4cnc[nH]4)c3)c(=O)oc2c1
InChIInChI=1S/C27H30N4O4/c1-4-31(5-2)21-9-10-22-18(3)23(26(32)35-25(22)14-21)11-12-34-27(33)29-15-19-7-6-8-20(13-19)24-16-28-17-30-24/h6-10,13-14,16-17H,4-5,11-12,15H2,1-3H3,(H,28,30)(H,29,33)
InChIKeyWFSFODPKYFDLDK-UHFFFAOYSA-N
XLogP4.81
TPSA100.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[3-(1H-imidazol-5-yl)phenyl]methyl]carbamate?
The IUPAC name of 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[[3-(1H-imidazol-5-yl)phenyl]methyl]carbamate (CID 155908682) is 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[[3-(1H-imidazol-5-yl)phenyl]methyl]carbamate.
What is the SMILES notation for 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[[3-(1H-imidazol-5-yl)phenyl]methyl]carbamate?
The canonical SMILES for 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[[3-(1H-imidazol-5-yl)phenyl]methyl]carbamate is CCN(CC)c1ccc2c(C)c(CCOC(=O)NCc3cccc(-c4cnc[nH]4)c3)c(=O)oc2c1.
What is the InChIKey of 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[[3-(1H-imidazol-5-yl)phenyl]methyl]carbamate?
The InChIKey is WFSFODPKYFDLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4/c1-4-31(5-2)21-9-10-22-18(3)23(26(32)35-25(22)14-21)11-12-34-27(33)29-15-19-7-6-8-20(13-19)24-16-28-17-30-24/h6-10,13-14,16-17H,4-5,11-12,15H2,1-3H3,(H,28,30)(H,29,33).
What are the key properties of 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[[3-(1H-imidazol-5-yl)phenyl]methyl]carbamate?
2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[[3-(1H-imidazol-5-yl)phenyl]methyl]carbamate has a molecular weight of 474.56 g/mol, XLogP of 4.81, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[[3-(1H-imidazol-5-yl)phenyl]methyl]carbamate is sourced from PubChem (CID 155908682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).