N'-(3-ethylpent-1-yn-3-yl)-N-[3-methoxy-4-(5-methyl-2H-pyran-4-yl)phenyl]oxamide

C22H26N2O4 — CID 87903239

IUPACN'-(3-ethylpent-1-yn-3-yl)-N-[3-methoxy-4-(5-methyl-2H-pyran-4-yl)phenyl]oxamide
SMILESC#CC(CC)(CC)NC(=O)C(=O)Nc1ccc(C2=CCOC=C2C)c(OC)c1
InChIInChI=1S/C22H26N2O4/c1-6-22(7-2,8-3)24-21(26)20(25)23-16-9-10-18(19(13-16)27-5)17-11-12-28-14-15(17)4/h1,9-11,13-14H,7-8,12H2,2-5H3,(H,23,25)(H,24,26)
InChIKeyURLRLYAGWOBVLN-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.26
Rot. Bonds6

About N'-(3-ethylpent-1-yn-3-yl)-N-[3-methoxy-4-(5-methyl-2H-pyran-4-yl)phenyl]oxamide

N'-(3-ethylpent-1-yn-3-yl)-N-[3-methoxy-4-(5-methyl-2H-pyran-4-yl)phenyl]oxamide (PubChem CID 87903239) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is N'-(3-ethylpent-1-yn-3-yl)-N-[3-methoxy-4-(5-methyl-2H-pyran-4-yl)phenyl]oxamide.

Molecular Properties

Compound NameN'-(3-ethylpent-1-yn-3-yl)-N-[3-methoxy-4-(5-methyl-2H-pyran-4-yl)phenyl]oxamide
PubChem CID87903239
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC NameN'-(3-ethylpent-1-yn-3-yl)-N-[3-methoxy-4-(5-methyl-2H-pyran-4-yl)phenyl]oxamide
SMILESC#CC(CC)(CC)NC(=O)C(=O)Nc1ccc(C2=CCOC=C2C)c(OC)c1
InChIInChI=1S/C22H26N2O4/c1-6-22(7-2,8-3)24-21(26)20(25)23-16-9-10-18(19(13-16)27-5)17-11-12-28-14-15(17)4/h1,9-11,13-14H,7-8,12H2,2-5H3,(H,23,25)(H,24,26)
InChIKeyURLRLYAGWOBVLN-UHFFFAOYSA-N
XLogP3.26
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(3-ethylpent-1-yn-3-yl)-N-[3-methoxy-4-(5-methyl-2H-pyran-4-yl)phenyl]oxamide?
The IUPAC name of N'-(3-ethylpent-1-yn-3-yl)-N-[3-methoxy-4-(5-methyl-2H-pyran-4-yl)phenyl]oxamide (CID 87903239) is N'-(3-ethylpent-1-yn-3-yl)-N-[3-methoxy-4-(5-methyl-2H-pyran-4-yl)phenyl]oxamide.
What is the SMILES notation for N'-(3-ethylpent-1-yn-3-yl)-N-[3-methoxy-4-(5-methyl-2H-pyran-4-yl)phenyl]oxamide?
The canonical SMILES for N'-(3-ethylpent-1-yn-3-yl)-N-[3-methoxy-4-(5-methyl-2H-pyran-4-yl)phenyl]oxamide is C#CC(CC)(CC)NC(=O)C(=O)Nc1ccc(C2=CCOC=C2C)c(OC)c1.
What is the InChIKey of N'-(3-ethylpent-1-yn-3-yl)-N-[3-methoxy-4-(5-methyl-2H-pyran-4-yl)phenyl]oxamide?
The InChIKey is URLRLYAGWOBVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-6-22(7-2,8-3)24-21(26)20(25)23-16-9-10-18(19(13-16)27-5)17-11-12-28-14-15(17)4/h1,9-11,13-14H,7-8,12H2,2-5H3,(H,23,25)(H,24,26).
What are the key properties of N'-(3-ethylpent-1-yn-3-yl)-N-[3-methoxy-4-(5-methyl-2H-pyran-4-yl)phenyl]oxamide?
N'-(3-ethylpent-1-yn-3-yl)-N-[3-methoxy-4-(5-methyl-2H-pyran-4-yl)phenyl]oxamide has a molecular weight of 382.46 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-ethylpent-1-yn-3-yl)-N-[3-methoxy-4-(5-methyl-2H-pyran-4-yl)phenyl]oxamide is sourced from PubChem (CID 87903239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).