N-butyl-N'-(3,4-dihydro-1H-isochromen-1-ylmethyl)oxamide

C16H22N2O3 — CID 2902816

IUPACN-butyl-N'-(3,4-dihydro-1H-isochromen-1-ylmethyl)oxamide
SMILESCCCCNC(=O)C(=O)NCC1OCCc2ccccc21
InChIInChI=1S/C16H22N2O3/c1-2-3-9-17-15(19)16(20)18-11-14-13-7-5-4-6-12(13)8-10-21-14/h4-7,14H,2-3,8-11H2,1H3,(H,17,19)(H,18,20)
InChIKeyXUGMVGFFHYXMTC-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.33
Rot. Bonds5

About N-butyl-N'-(3,4-dihydro-1H-isochromen-1-ylmethyl)oxamide

N-butyl-N'-(3,4-dihydro-1H-isochromen-1-ylmethyl)oxamide (PubChem CID 2902816) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is N-butyl-N'-(3,4-dihydro-1H-isochromen-1-ylmethyl)oxamide.

Molecular Properties

Compound NameN-butyl-N'-(3,4-dihydro-1H-isochromen-1-ylmethyl)oxamide
PubChem CID2902816
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC NameN-butyl-N'-(3,4-dihydro-1H-isochromen-1-ylmethyl)oxamide
SMILESCCCCNC(=O)C(=O)NCC1OCCc2ccccc21
InChIInChI=1S/C16H22N2O3/c1-2-3-9-17-15(19)16(20)18-11-14-13-7-5-4-6-12(13)8-10-21-14/h4-7,14H,2-3,8-11H2,1H3,(H,17,19)(H,18,20)
InChIKeyXUGMVGFFHYXMTC-UHFFFAOYSA-N
XLogP1.33
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N'-(3,4-dihydro-1H-isochromen-1-ylmethyl)oxamide?
The IUPAC name of N-butyl-N'-(3,4-dihydro-1H-isochromen-1-ylmethyl)oxamide (CID 2902816) is N-butyl-N'-(3,4-dihydro-1H-isochromen-1-ylmethyl)oxamide.
What is the SMILES notation for N-butyl-N'-(3,4-dihydro-1H-isochromen-1-ylmethyl)oxamide?
The canonical SMILES for N-butyl-N'-(3,4-dihydro-1H-isochromen-1-ylmethyl)oxamide is CCCCNC(=O)C(=O)NCC1OCCc2ccccc21.
What is the InChIKey of N-butyl-N'-(3,4-dihydro-1H-isochromen-1-ylmethyl)oxamide?
The InChIKey is XUGMVGFFHYXMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-2-3-9-17-15(19)16(20)18-11-14-13-7-5-4-6-12(13)8-10-21-14/h4-7,14H,2-3,8-11H2,1H3,(H,17,19)(H,18,20).
What are the key properties of N-butyl-N'-(3,4-dihydro-1H-isochromen-1-ylmethyl)oxamide?
N-butyl-N'-(3,4-dihydro-1H-isochromen-1-ylmethyl)oxamide has a molecular weight of 290.36 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N'-(3,4-dihydro-1H-isochromen-1-ylmethyl)oxamide is sourced from PubChem (CID 2902816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).