N-butyl-1,4-oxazepine-5-carboxamide

C10H14N2O2 — CID 69444220

IUPACN-butyl-1,4-oxazepine-5-carboxamide
SMILESCCCCNC(=O)C1=NC=COC=C1
InChIInChI=1S/C10H14N2O2/c1-2-3-5-12-10(13)9-4-7-14-8-6-11-9/h4,6-8H,2-3,5H2,1H3,(H,12,13)
InChIKeyPKSFEWYHPLPNTA-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.36
Rot. Bonds4

About N-butyl-1,4-oxazepine-5-carboxamide

N-butyl-1,4-oxazepine-5-carboxamide (PubChem CID 69444220) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is N-butyl-1,4-oxazepine-5-carboxamide.

Molecular Properties

Compound NameN-butyl-1,4-oxazepine-5-carboxamide
PubChem CID69444220
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC NameN-butyl-1,4-oxazepine-5-carboxamide
SMILESCCCCNC(=O)C1=NC=COC=C1
InChIInChI=1S/C10H14N2O2/c1-2-3-5-12-10(13)9-4-7-14-8-6-11-9/h4,6-8H,2-3,5H2,1H3,(H,12,13)
InChIKeyPKSFEWYHPLPNTA-UHFFFAOYSA-N
XLogP1.36
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.36
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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Related Compounds

N-cyclohexyl-1,4-oxazepine-5-carboxamide
CID 69435909
N-tert-butyl-1,4-oxazepine-5-carboxamide
CID 69440521
N-cyclopentyl-1,4-oxazepine-5-carboxamide
CID 142761764
N-butyl-2-ethenyliminobut-3-enamide
CID 142959978
2-ethenylimino-N-ethylbut-3-enamide
CID 170583189
N-(2-ethenyliminobut-3-enyl)acetamide
CID 177244132
(Z)-4-amino-2-ethylimino-N-(2-oxoethyl)but-3-enamide
CID 178028293

Frequently Asked Questions

What is the IUPAC name of N-butyl-1,4-oxazepine-5-carboxamide?
The IUPAC name of N-butyl-1,4-oxazepine-5-carboxamide (CID 69444220) is N-butyl-1,4-oxazepine-5-carboxamide.
What is the SMILES notation for N-butyl-1,4-oxazepine-5-carboxamide?
The canonical SMILES for N-butyl-1,4-oxazepine-5-carboxamide is CCCCNC(=O)C1=NC=COC=C1.
What is the InChIKey of N-butyl-1,4-oxazepine-5-carboxamide?
The InChIKey is PKSFEWYHPLPNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2/c1-2-3-5-12-10(13)9-4-7-14-8-6-11-9/h4,6-8H,2-3,5H2,1H3,(H,12,13).
What are the key properties of N-butyl-1,4-oxazepine-5-carboxamide?
N-butyl-1,4-oxazepine-5-carboxamide has a molecular weight of 194.23 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1,4-oxazepine-5-carboxamide is sourced from PubChem (CID 69444220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).