4-[(2-ethoxyphenyl)methyl]-3-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]piperazin-2-one

C20H29N3O4 — CID 56901452

IUPAC4-[(2-ethoxyphenyl)methyl]-3-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]piperazin-2-one
SMILESCCOc1ccccc1CN1CCNC(=O)C1CC(=O)N1CCCOCC1
InChIInChI=1S/C20H29N3O4/c1-2-27-18-7-4-3-6-16(18)15-23-10-8-21-20(25)17(23)14-19(24)22-9-5-12-26-13-11-22/h3-4,6-7,17H,2,5,8-15H2,1H3,(H,21,25)
InChIKeyACPPFNOFDNEUIY-UHFFFAOYSA-N
MW375.47 g/mol
LogP1.02
Rot. Bonds6

About 4-[(2-ethoxyphenyl)methyl]-3-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]piperazin-2-one

4-[(2-ethoxyphenyl)methyl]-3-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]piperazin-2-one (PubChem CID 56901452) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is 4-[(2-ethoxyphenyl)methyl]-3-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]piperazin-2-one.

Molecular Properties

Compound Name4-[(2-ethoxyphenyl)methyl]-3-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]piperazin-2-one
PubChem CID56901452
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Name4-[(2-ethoxyphenyl)methyl]-3-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]piperazin-2-one
SMILESCCOc1ccccc1CN1CCNC(=O)C1CC(=O)N1CCCOCC1
InChIInChI=1S/C20H29N3O4/c1-2-27-18-7-4-3-6-16(18)15-23-10-8-21-20(25)17(23)14-19(24)22-9-5-12-26-13-11-22/h3-4,6-7,17H,2,5,8-15H2,1H3,(H,21,25)
InChIKeyACPPFNOFDNEUIY-UHFFFAOYSA-N
XLogP1.02
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethoxyphenyl)methyl]-3-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]piperazin-2-one?
The IUPAC name of 4-[(2-ethoxyphenyl)methyl]-3-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]piperazin-2-one (CID 56901452) is 4-[(2-ethoxyphenyl)methyl]-3-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]piperazin-2-one.
What is the SMILES notation for 4-[(2-ethoxyphenyl)methyl]-3-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]piperazin-2-one?
The canonical SMILES for 4-[(2-ethoxyphenyl)methyl]-3-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]piperazin-2-one is CCOc1ccccc1CN1CCNC(=O)C1CC(=O)N1CCCOCC1.
What is the InChIKey of 4-[(2-ethoxyphenyl)methyl]-3-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]piperazin-2-one?
The InChIKey is ACPPFNOFDNEUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-2-27-18-7-4-3-6-16(18)15-23-10-8-21-20(25)17(23)14-19(24)22-9-5-12-26-13-11-22/h3-4,6-7,17H,2,5,8-15H2,1H3,(H,21,25).
What are the key properties of 4-[(2-ethoxyphenyl)methyl]-3-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]piperazin-2-one?
4-[(2-ethoxyphenyl)methyl]-3-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]piperazin-2-one has a molecular weight of 375.47 g/mol, XLogP of 1.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethoxyphenyl)methyl]-3-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]piperazin-2-one is sourced from PubChem (CID 56901452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).