N-butyl-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide

C16H18N2O2 — CID 22427639

IUPACN-butyl-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide
SMILESCCCCNC(=O)c1noc2c1CCc1ccccc1-2
InChIInChI=1S/C16H18N2O2/c1-2-3-10-17-16(19)14-13-9-8-11-6-4-5-7-12(11)15(13)20-18-14/h4-7H,2-3,8-10H2,1H3,(H,17,19)
InChIKeyVDFRIFKZZDBCEA-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.97
Rot. Bonds4

About N-butyl-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide

N-butyl-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide (PubChem CID 22427639) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is N-butyl-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-butyl-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide
PubChem CID22427639
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC NameN-butyl-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide
SMILESCCCCNC(=O)c1noc2c1CCc1ccccc1-2
InChIInChI=1S/C16H18N2O2/c1-2-3-10-17-16(19)14-13-9-8-11-6-4-5-7-12(11)15(13)20-18-14/h4-7H,2-3,8-10H2,1H3,(H,17,19)
InChIKeyVDFRIFKZZDBCEA-UHFFFAOYSA-N
XLogP2.97
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide?
The IUPAC name of N-butyl-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide (CID 22427639) is N-butyl-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide.
What is the SMILES notation for N-butyl-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide?
The canonical SMILES for N-butyl-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide is CCCCNC(=O)c1noc2c1CCc1ccccc1-2.
What is the InChIKey of N-butyl-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide?
The InChIKey is VDFRIFKZZDBCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-2-3-10-17-16(19)14-13-9-8-11-6-4-5-7-12(11)15(13)20-18-14/h4-7H,2-3,8-10H2,1H3,(H,17,19).
What are the key properties of N-butyl-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide?
N-butyl-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide has a molecular weight of 270.33 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide is sourced from PubChem (CID 22427639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).