N-benzyl-N-ethyl-2-oxochromene-3-carboxamide

C19H17NO3 — CID 2985537

IUPACN-benzyl-N-ethyl-2-oxochromene-3-carboxamide
SMILESCCN(Cc1ccccc1)C(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C19H17NO3/c1-2-20(13-14-8-4-3-5-9-14)18(21)16-12-15-10-6-7-11-17(15)23-19(16)22/h3-12H,2,13H2,1H3
InChIKeyIKNVOCXJQRVIEP-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.46
Rot. Bonds4

About N-benzyl-N-ethyl-2-oxochromene-3-carboxamide

N-benzyl-N-ethyl-2-oxochromene-3-carboxamide (PubChem CID 2985537) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is N-benzyl-N-ethyl-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-ethyl-2-oxochromene-3-carboxamide
PubChem CID2985537
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC NameN-benzyl-N-ethyl-2-oxochromene-3-carboxamide
SMILESCCN(Cc1ccccc1)C(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C19H17NO3/c1-2-20(13-14-8-4-3-5-9-14)18(21)16-12-15-10-6-7-11-17(15)23-19(16)22/h3-12H,2,13H2,1H3
InChIKeyIKNVOCXJQRVIEP-UHFFFAOYSA-N
XLogP3.46
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-ethyl-2-oxochromene-3-carboxamide?
The IUPAC name of N-benzyl-N-ethyl-2-oxochromene-3-carboxamide (CID 2985537) is N-benzyl-N-ethyl-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-benzyl-N-ethyl-2-oxochromene-3-carboxamide?
The canonical SMILES for N-benzyl-N-ethyl-2-oxochromene-3-carboxamide is CCN(Cc1ccccc1)C(=O)c1cc2ccccc2oc1=O.
What is the InChIKey of N-benzyl-N-ethyl-2-oxochromene-3-carboxamide?
The InChIKey is IKNVOCXJQRVIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3/c1-2-20(13-14-8-4-3-5-9-14)18(21)16-12-15-10-6-7-11-17(15)23-19(16)22/h3-12H,2,13H2,1H3.
What are the key properties of N-benzyl-N-ethyl-2-oxochromene-3-carboxamide?
N-benzyl-N-ethyl-2-oxochromene-3-carboxamide has a molecular weight of 307.35 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-ethyl-2-oxochromene-3-carboxamide is sourced from PubChem (CID 2985537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).