6,6-diethyl-2-[4-(2-methylpropyl)phenyl]-1,4-oxazepane

C19H31NO — CID 106253195

IUPAC6,6-diethyl-2-[4-(2-methylpropyl)phenyl]-1,4-oxazepane
SMILESCCC1(CC)CNCC(c2ccc(CC(C)C)cc2)OC1
InChIInChI=1S/C19H31NO/c1-5-19(6-2)13-20-12-18(21-14-19)17-9-7-16(8-10-17)11-15(3)4/h7-10,15,18,20H,5-6,11-14H2,1-4H3
InChIKeyATYCQQAKVLXBGP-UHFFFAOYSA-N
MW289.46 g/mol
LogP4.35
Rot. Bonds5

About 6,6-diethyl-2-[4-(2-methylpropyl)phenyl]-1,4-oxazepane

6,6-diethyl-2-[4-(2-methylpropyl)phenyl]-1,4-oxazepane (PubChem CID 106253195) has the molecular formula C19H31NO and a molecular weight of 289.46 g/mol. Its IUPAC name is 6,6-diethyl-2-[4-(2-methylpropyl)phenyl]-1,4-oxazepane.

Molecular Properties

Compound Name6,6-diethyl-2-[4-(2-methylpropyl)phenyl]-1,4-oxazepane
PubChem CID106253195
Molecular FormulaC19H31NO
Molecular Weight289.46 g/mol
Exact Mass289.24
IUPAC Name6,6-diethyl-2-[4-(2-methylpropyl)phenyl]-1,4-oxazepane
SMILESCCC1(CC)CNCC(c2ccc(CC(C)C)cc2)OC1
InChIInChI=1S/C19H31NO/c1-5-19(6-2)13-20-12-18(21-14-19)17-9-7-16(8-10-17)11-15(3)4/h7-10,15,18,20H,5-6,11-14H2,1-4H3
InChIKeyATYCQQAKVLXBGP-UHFFFAOYSA-N
XLogP4.35
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.46
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,6-diethyl-2-[4-(2-methylpropyl)phenyl]-1,4-oxazepane?
The IUPAC name of 6,6-diethyl-2-[4-(2-methylpropyl)phenyl]-1,4-oxazepane (CID 106253195) is 6,6-diethyl-2-[4-(2-methylpropyl)phenyl]-1,4-oxazepane.
What is the SMILES notation for 6,6-diethyl-2-[4-(2-methylpropyl)phenyl]-1,4-oxazepane?
The canonical SMILES for 6,6-diethyl-2-[4-(2-methylpropyl)phenyl]-1,4-oxazepane is CCC1(CC)CNCC(c2ccc(CC(C)C)cc2)OC1.
What is the InChIKey of 6,6-diethyl-2-[4-(2-methylpropyl)phenyl]-1,4-oxazepane?
The InChIKey is ATYCQQAKVLXBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO/c1-5-19(6-2)13-20-12-18(21-14-19)17-9-7-16(8-10-17)11-15(3)4/h7-10,15,18,20H,5-6,11-14H2,1-4H3.
What are the key properties of 6,6-diethyl-2-[4-(2-methylpropyl)phenyl]-1,4-oxazepane?
6,6-diethyl-2-[4-(2-methylpropyl)phenyl]-1,4-oxazepane has a molecular weight of 289.46 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-diethyl-2-[4-(2-methylpropyl)phenyl]-1,4-oxazepane is sourced from PubChem (CID 106253195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).