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

C25H29N3O5 — CID 164610945

IUPAC2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[(3-carbamoylphenyl)methyl]carbamate
SMILESCCN(CC)c1ccc2c(C)c(CCOC(=O)NCc3cccc(C(N)=O)c3)c(=O)oc2c1
InChIInChI=1S/C25H29N3O5/c1-4-28(5-2)19-9-10-20-16(3)21(24(30)33-22(20)14-19)11-12-32-25(31)27-15-17-7-6-8-18(13-17)23(26)29/h6-10,13-14H,4-5,11-12,15H2,1-3H3,(H2,26,29)(H,27,31)
InChIKeyQWLHHPHKMDMZOJ-UHFFFAOYSA-N
MW451.52 g/mol
LogP3.52
Rot. Bonds9

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

2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[(3-carbamoylphenyl)methyl]carbamate (PubChem CID 164610945) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[(3-carbamoylphenyl)methyl]carbamate.

Molecular Properties

Compound Name2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[(3-carbamoylphenyl)methyl]carbamate
PubChem CID164610945
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Name2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[(3-carbamoylphenyl)methyl]carbamate
SMILESCCN(CC)c1ccc2c(C)c(CCOC(=O)NCc3cccc(C(N)=O)c3)c(=O)oc2c1
InChIInChI=1S/C25H29N3O5/c1-4-28(5-2)19-9-10-20-16(3)21(24(30)33-22(20)14-19)11-12-32-25(31)27-15-17-7-6-8-18(13-17)23(26)29/h6-10,13-14H,4-5,11-12,15H2,1-3H3,(H2,26,29)(H,27,31)
InChIKeyQWLHHPHKMDMZOJ-UHFFFAOYSA-N
XLogP3.52
TPSA114.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 53.52
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-carbamoylphenyl)methyl]carbamate?
The IUPAC name of 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[(3-carbamoylphenyl)methyl]carbamate (CID 164610945) is 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[(3-carbamoylphenyl)methyl]carbamate.
What is the SMILES notation for 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[(3-carbamoylphenyl)methyl]carbamate?
The canonical SMILES for 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[(3-carbamoylphenyl)methyl]carbamate is CCN(CC)c1ccc2c(C)c(CCOC(=O)NCc3cccc(C(N)=O)c3)c(=O)oc2c1.
What is the InChIKey of 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[(3-carbamoylphenyl)methyl]carbamate?
The InChIKey is QWLHHPHKMDMZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-4-28(5-2)19-9-10-20-16(3)21(24(30)33-22(20)14-19)11-12-32-25(31)27-15-17-7-6-8-18(13-17)23(26)29/h6-10,13-14H,4-5,11-12,15H2,1-3H3,(H2,26,29)(H,27,31).
What are the key properties of 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[(3-carbamoylphenyl)methyl]carbamate?
2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[(3-carbamoylphenyl)methyl]carbamate has a molecular weight of 451.52 g/mol, XLogP of 3.52, 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-carbamoylphenyl)methyl]carbamate is sourced from PubChem (CID 164610945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).