3-methyl-1-[2-[4-(5-methyl-5-propan-2-ylazepin-2-yl)phenoxy]ethoxy]butan-2-one

C23H31NO3 — CID 155154768

IUPAC3-methyl-1-[2-[4-(5-methyl-5-propan-2-ylazepin-2-yl)phenoxy]ethoxy]butan-2-one
SMILESCC(C)C(=O)COCCOc1ccc(C2=NC=CC(C)(C(C)C)C=C2)cc1
InChIInChI=1S/C23H31NO3/c1-17(2)22(25)16-26-14-15-27-20-8-6-19(7-9-20)21-10-11-23(5,18(3)4)12-13-24-21/h6-13,17-18H,14-16H2,1-5H3
InChIKeyCYXDJTJZOACTQK-UHFFFAOYSA-N
MW369.51 g/mol
LogP4.84
Rot. Bonds9

About 3-methyl-1-[2-[4-(5-methyl-5-propan-2-ylazepin-2-yl)phenoxy]ethoxy]butan-2-one

3-methyl-1-[2-[4-(5-methyl-5-propan-2-ylazepin-2-yl)phenoxy]ethoxy]butan-2-one (PubChem CID 155154768) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is 3-methyl-1-[2-[4-(5-methyl-5-propan-2-ylazepin-2-yl)phenoxy]ethoxy]butan-2-one.

Molecular Properties

Compound Name3-methyl-1-[2-[4-(5-methyl-5-propan-2-ylazepin-2-yl)phenoxy]ethoxy]butan-2-one
PubChem CID155154768
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC Name3-methyl-1-[2-[4-(5-methyl-5-propan-2-ylazepin-2-yl)phenoxy]ethoxy]butan-2-one
SMILESCC(C)C(=O)COCCOc1ccc(C2=NC=CC(C)(C(C)C)C=C2)cc1
InChIInChI=1S/C23H31NO3/c1-17(2)22(25)16-26-14-15-27-20-8-6-19(7-9-20)21-10-11-23(5,18(3)4)12-13-24-21/h6-13,17-18H,14-16H2,1-5H3
InChIKeyCYXDJTJZOACTQK-UHFFFAOYSA-N
XLogP4.84
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methyl-1-[2-[4-(5-methyl-5-propan-2-ylazepin-2-yl)phenoxy]ethoxy]butan-2-one?
The IUPAC name of 3-methyl-1-[2-[4-(5-methyl-5-propan-2-ylazepin-2-yl)phenoxy]ethoxy]butan-2-one (CID 155154768) is 3-methyl-1-[2-[4-(5-methyl-5-propan-2-ylazepin-2-yl)phenoxy]ethoxy]butan-2-one.
What is the SMILES notation for 3-methyl-1-[2-[4-(5-methyl-5-propan-2-ylazepin-2-yl)phenoxy]ethoxy]butan-2-one?
The canonical SMILES for 3-methyl-1-[2-[4-(5-methyl-5-propan-2-ylazepin-2-yl)phenoxy]ethoxy]butan-2-one is CC(C)C(=O)COCCOc1ccc(C2=NC=CC(C)(C(C)C)C=C2)cc1.
What is the InChIKey of 3-methyl-1-[2-[4-(5-methyl-5-propan-2-ylazepin-2-yl)phenoxy]ethoxy]butan-2-one?
The InChIKey is CYXDJTJZOACTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO3/c1-17(2)22(25)16-26-14-15-27-20-8-6-19(7-9-20)21-10-11-23(5,18(3)4)12-13-24-21/h6-13,17-18H,14-16H2,1-5H3.
What are the key properties of 3-methyl-1-[2-[4-(5-methyl-5-propan-2-ylazepin-2-yl)phenoxy]ethoxy]butan-2-one?
3-methyl-1-[2-[4-(5-methyl-5-propan-2-ylazepin-2-yl)phenoxy]ethoxy]butan-2-one has a molecular weight of 369.51 g/mol, XLogP of 4.84, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-[4-(5-methyl-5-propan-2-ylazepin-2-yl)phenoxy]ethoxy]butan-2-one is sourced from PubChem (CID 155154768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).