3-butyl-5-methyl-2-pentyl-3,4-dihydro-2H-1,5-benzoxazepine

C19H31NO — CID 139228555

IUPAC3-butyl-5-methyl-2-pentyl-3,4-dihydro-2H-1,5-benzoxazepine
SMILESCCCCCC1Oc2ccccc2N(C)CC1CCCC
InChIInChI=1S/C19H31NO/c1-4-6-8-13-18-16(11-7-5-2)15-20(3)17-12-9-10-14-19(17)21-18/h9-10,12,14,16,18H,4-8,11,13,15H2,1-3H3
InChIKeySZEFUDGIMAZJMS-UHFFFAOYSA-N
MW289.46 g/mol
LogP5.27
Rot. Bonds7

About 3-butyl-5-methyl-2-pentyl-3,4-dihydro-2H-1,5-benzoxazepine

3-butyl-5-methyl-2-pentyl-3,4-dihydro-2H-1,5-benzoxazepine (PubChem CID 139228555) has the molecular formula C19H31NO and a molecular weight of 289.46 g/mol. Its IUPAC name is 3-butyl-5-methyl-2-pentyl-3,4-dihydro-2H-1,5-benzoxazepine.

Molecular Properties

Compound Name3-butyl-5-methyl-2-pentyl-3,4-dihydro-2H-1,5-benzoxazepine
PubChem CID139228555
Molecular FormulaC19H31NO
Molecular Weight289.46 g/mol
Exact Mass289.24
IUPAC Name3-butyl-5-methyl-2-pentyl-3,4-dihydro-2H-1,5-benzoxazepine
SMILESCCCCCC1Oc2ccccc2N(C)CC1CCCC
InChIInChI=1S/C19H31NO/c1-4-6-8-13-18-16(11-7-5-2)15-20(3)17-12-9-10-14-19(17)21-18/h9-10,12,14,16,18H,4-8,11,13,15H2,1-3H3
InChIKeySZEFUDGIMAZJMS-UHFFFAOYSA-N
XLogP5.27
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.46
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-butyl-5-methyl-2-pentyl-3,4-dihydro-2H-1,5-benzoxazepine?
The IUPAC name of 3-butyl-5-methyl-2-pentyl-3,4-dihydro-2H-1,5-benzoxazepine (CID 139228555) is 3-butyl-5-methyl-2-pentyl-3,4-dihydro-2H-1,5-benzoxazepine.
What is the SMILES notation for 3-butyl-5-methyl-2-pentyl-3,4-dihydro-2H-1,5-benzoxazepine?
The canonical SMILES for 3-butyl-5-methyl-2-pentyl-3,4-dihydro-2H-1,5-benzoxazepine is CCCCCC1Oc2ccccc2N(C)CC1CCCC.
What is the InChIKey of 3-butyl-5-methyl-2-pentyl-3,4-dihydro-2H-1,5-benzoxazepine?
The InChIKey is SZEFUDGIMAZJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO/c1-4-6-8-13-18-16(11-7-5-2)15-20(3)17-12-9-10-14-19(17)21-18/h9-10,12,14,16,18H,4-8,11,13,15H2,1-3H3.
What are the key properties of 3-butyl-5-methyl-2-pentyl-3,4-dihydro-2H-1,5-benzoxazepine?
3-butyl-5-methyl-2-pentyl-3,4-dihydro-2H-1,5-benzoxazepine has a molecular weight of 289.46 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-methyl-2-pentyl-3,4-dihydro-2H-1,5-benzoxazepine is sourced from PubChem (CID 139228555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).