1-[2-[3-[(2-methylphenyl)methoxy]azetidin-1-yl]-2-oxoethyl]azepan-2-one

C19H26N2O3 — CID 72842921

IUPAC1-[2-[3-[(2-methylphenyl)methoxy]azetidin-1-yl]-2-oxoethyl]azepan-2-one
SMILESCc1ccccc1COC1CN(C(=O)CN2CCCCCC2=O)C1
InChIInChI=1S/C19H26N2O3/c1-15-7-4-5-8-16(15)14-24-17-11-21(12-17)19(23)13-20-10-6-2-3-9-18(20)22/h4-5,7-8,17H,2-3,6,9-14H2,1H3
InChIKeyXCDRMHSOROSFFX-UHFFFAOYSA-N
MW330.43 g/mol
LogP2.13
Rot. Bonds5

About 1-[2-[3-[(2-methylphenyl)methoxy]azetidin-1-yl]-2-oxoethyl]azepan-2-one

1-[2-[3-[(2-methylphenyl)methoxy]azetidin-1-yl]-2-oxoethyl]azepan-2-one (PubChem CID 72842921) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is 1-[2-[3-[(2-methylphenyl)methoxy]azetidin-1-yl]-2-oxoethyl]azepan-2-one.

Molecular Properties

Compound Name1-[2-[3-[(2-methylphenyl)methoxy]azetidin-1-yl]-2-oxoethyl]azepan-2-one
PubChem CID72842921
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name1-[2-[3-[(2-methylphenyl)methoxy]azetidin-1-yl]-2-oxoethyl]azepan-2-one
SMILESCc1ccccc1COC1CN(C(=O)CN2CCCCCC2=O)C1
InChIInChI=1S/C19H26N2O3/c1-15-7-4-5-8-16(15)14-24-17-11-21(12-17)19(23)13-20-10-6-2-3-9-18(20)22/h4-5,7-8,17H,2-3,6,9-14H2,1H3
InChIKeyXCDRMHSOROSFFX-UHFFFAOYSA-N
XLogP2.13
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[(2-methylphenyl)methoxy]azetidin-1-yl]-2-oxoethyl]azepan-2-one?
The IUPAC name of 1-[2-[3-[(2-methylphenyl)methoxy]azetidin-1-yl]-2-oxoethyl]azepan-2-one (CID 72842921) is 1-[2-[3-[(2-methylphenyl)methoxy]azetidin-1-yl]-2-oxoethyl]azepan-2-one.
What is the SMILES notation for 1-[2-[3-[(2-methylphenyl)methoxy]azetidin-1-yl]-2-oxoethyl]azepan-2-one?
The canonical SMILES for 1-[2-[3-[(2-methylphenyl)methoxy]azetidin-1-yl]-2-oxoethyl]azepan-2-one is Cc1ccccc1COC1CN(C(=O)CN2CCCCCC2=O)C1.
What is the InChIKey of 1-[2-[3-[(2-methylphenyl)methoxy]azetidin-1-yl]-2-oxoethyl]azepan-2-one?
The InChIKey is XCDRMHSOROSFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-15-7-4-5-8-16(15)14-24-17-11-21(12-17)19(23)13-20-10-6-2-3-9-18(20)22/h4-5,7-8,17H,2-3,6,9-14H2,1H3.
What are the key properties of 1-[2-[3-[(2-methylphenyl)methoxy]azetidin-1-yl]-2-oxoethyl]azepan-2-one?
1-[2-[3-[(2-methylphenyl)methoxy]azetidin-1-yl]-2-oxoethyl]azepan-2-one has a molecular weight of 330.43 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[(2-methylphenyl)methoxy]azetidin-1-yl]-2-oxoethyl]azepan-2-one is sourced from PubChem (CID 72842921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).