ethyl 2-[[1-[(2-chlorophenyl)methyl]-7-oxoazepan-4-yl]-methylamino]acetate

C18H25ClN2O3 — CID 126465260

IUPACethyl 2-[[1-[(2-chlorophenyl)methyl]-7-oxoazepan-4-yl]-methylamino]acetate
SMILESCCOC(=O)CN(C)C1CCC(=O)N(Cc2ccccc2Cl)CC1
InChIInChI=1S/C18H25ClN2O3/c1-3-24-18(23)13-20(2)15-8-9-17(22)21(11-10-15)12-14-6-4-5-7-16(14)19/h4-7,15H,3,8-13H2,1-2H3
InChIKeyGJFWXZGLWABPCK-UHFFFAOYSA-N
MW352.86 g/mol
LogP2.72
Rot. Bonds6

About ethyl 2-[[1-[(2-chlorophenyl)methyl]-7-oxoazepan-4-yl]-methylamino]acetate

ethyl 2-[[1-[(2-chlorophenyl)methyl]-7-oxoazepan-4-yl]-methylamino]acetate (PubChem CID 126465260) has the molecular formula C18H25ClN2O3 and a molecular weight of 352.86 g/mol. Its IUPAC name is ethyl 2-[[1-[(2-chlorophenyl)methyl]-7-oxoazepan-4-yl]-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[1-[(2-chlorophenyl)methyl]-7-oxoazepan-4-yl]-methylamino]acetate
PubChem CID126465260
Molecular FormulaC18H25ClN2O3
Molecular Weight352.86 g/mol
Exact Mass352.16
IUPAC Nameethyl 2-[[1-[(2-chlorophenyl)methyl]-7-oxoazepan-4-yl]-methylamino]acetate
SMILESCCOC(=O)CN(C)C1CCC(=O)N(Cc2ccccc2Cl)CC1
InChIInChI=1S/C18H25ClN2O3/c1-3-24-18(23)13-20(2)15-8-9-17(22)21(11-10-15)12-14-6-4-5-7-16(14)19/h4-7,15H,3,8-13H2,1-2H3
InChIKeyGJFWXZGLWABPCK-UHFFFAOYSA-N
XLogP2.72
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.86
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[(2-chlorophenyl)methyl]-7-oxoazepan-4-yl]-methylamino]acetate?
The IUPAC name of ethyl 2-[[1-[(2-chlorophenyl)methyl]-7-oxoazepan-4-yl]-methylamino]acetate (CID 126465260) is ethyl 2-[[1-[(2-chlorophenyl)methyl]-7-oxoazepan-4-yl]-methylamino]acetate.
What is the SMILES notation for ethyl 2-[[1-[(2-chlorophenyl)methyl]-7-oxoazepan-4-yl]-methylamino]acetate?
The canonical SMILES for ethyl 2-[[1-[(2-chlorophenyl)methyl]-7-oxoazepan-4-yl]-methylamino]acetate is CCOC(=O)CN(C)C1CCC(=O)N(Cc2ccccc2Cl)CC1.
What is the InChIKey of ethyl 2-[[1-[(2-chlorophenyl)methyl]-7-oxoazepan-4-yl]-methylamino]acetate?
The InChIKey is GJFWXZGLWABPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O3/c1-3-24-18(23)13-20(2)15-8-9-17(22)21(11-10-15)12-14-6-4-5-7-16(14)19/h4-7,15H,3,8-13H2,1-2H3.
What are the key properties of ethyl 2-[[1-[(2-chlorophenyl)methyl]-7-oxoazepan-4-yl]-methylamino]acetate?
ethyl 2-[[1-[(2-chlorophenyl)methyl]-7-oxoazepan-4-yl]-methylamino]acetate has a molecular weight of 352.86 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[(2-chlorophenyl)methyl]-7-oxoazepan-4-yl]-methylamino]acetate is sourced from PubChem (CID 126465260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).