methyl 2-(1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)acetate

C14H18Cl2N2O2 — CID 60994394

IUPACmethyl 2-(1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)acetate
SMILESCOC(=O)C(c1ccc(Cl)c(Cl)c1)N1CCCNCC1
InChIInChI=1S/C14H18Cl2N2O2/c1-20-14(19)13(18-7-2-5-17-6-8-18)10-3-4-11(15)12(16)9-10/h3-4,9,13,17H,2,5-8H2,1H3
InChIKeyOGXUZKJAGKTJLY-UHFFFAOYSA-N
MW317.22 g/mol
LogP2.50
Rot. Bonds3

About methyl 2-(1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)acetate

methyl 2-(1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)acetate (PubChem CID 60994394) has the molecular formula C14H18Cl2N2O2 and a molecular weight of 317.22 g/mol. Its IUPAC name is methyl 2-(1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)acetate
PubChem CID60994394
Molecular FormulaC14H18Cl2N2O2
Molecular Weight317.22 g/mol
Exact Mass316.07
IUPAC Namemethyl 2-(1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)acetate
SMILESCOC(=O)C(c1ccc(Cl)c(Cl)c1)N1CCCNCC1
InChIInChI=1S/C14H18Cl2N2O2/c1-20-14(19)13(18-7-2-5-17-6-8-18)10-3-4-11(15)12(16)9-10/h3-4,9,13,17H,2,5-8H2,1H3
InChIKeyOGXUZKJAGKTJLY-UHFFFAOYSA-N
XLogP2.50
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.22
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)acetate?
The IUPAC name of methyl 2-(1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)acetate (CID 60994394) is methyl 2-(1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)acetate.
What is the SMILES notation for methyl 2-(1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)acetate?
The canonical SMILES for methyl 2-(1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)acetate is COC(=O)C(c1ccc(Cl)c(Cl)c1)N1CCCNCC1.
What is the InChIKey of methyl 2-(1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)acetate?
The InChIKey is OGXUZKJAGKTJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N2O2/c1-20-14(19)13(18-7-2-5-17-6-8-18)10-3-4-11(15)12(16)9-10/h3-4,9,13,17H,2,5-8H2,1H3.
What are the key properties of methyl 2-(1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)acetate?
methyl 2-(1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)acetate has a molecular weight of 317.22 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)acetate is sourced from PubChem (CID 60994394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).