2-[1-(1,3-benzodioxol-5-ylmethyl)-3-[(2,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid

C21H20Cl2N2O5 — CID 18768502

IUPAC2-[1-(1,3-benzodioxol-5-ylmethyl)-3-[(2,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid
SMILESO=C(O)CC1CN(Cc2ccc3c(c2)OCO3)C(=O)N(Cc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C21H20Cl2N2O5/c22-16-3-2-15(17(23)7-16)11-25-10-14(6-20(26)27)9-24(21(25)28)8-13-1-4-18-19(5-13)30-12-29-18/h1-5,7,14H,6,8-12H2,(H,26,27)
InChIKeyPVHHJBVYMBLIMN-UHFFFAOYSA-N
MW451.31 g/mol
LogP4.25
Rot. Bonds6

About 2-[1-(1,3-benzodioxol-5-ylmethyl)-3-[(2,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid

2-[1-(1,3-benzodioxol-5-ylmethyl)-3-[(2,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid (PubChem CID 18768502) has the molecular formula C21H20Cl2N2O5 and a molecular weight of 451.31 g/mol. Its IUPAC name is 2-[1-(1,3-benzodioxol-5-ylmethyl)-3-[(2,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(1,3-benzodioxol-5-ylmethyl)-3-[(2,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid
PubChem CID18768502
Molecular FormulaC21H20Cl2N2O5
Molecular Weight451.31 g/mol
Exact Mass450.07
IUPAC Name2-[1-(1,3-benzodioxol-5-ylmethyl)-3-[(2,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid
SMILESO=C(O)CC1CN(Cc2ccc3c(c2)OCO3)C(=O)N(Cc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C21H20Cl2N2O5/c22-16-3-2-15(17(23)7-16)11-25-10-14(6-20(26)27)9-24(21(25)28)8-13-1-4-18-19(5-13)30-12-29-18/h1-5,7,14H,6,8-12H2,(H,26,27)
InChIKeyPVHHJBVYMBLIMN-UHFFFAOYSA-N
XLogP4.25
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.31
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-benzodioxol-5-ylmethyl)-3-[(2,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid?
The IUPAC name of 2-[1-(1,3-benzodioxol-5-ylmethyl)-3-[(2,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid (CID 18768502) is 2-[1-(1,3-benzodioxol-5-ylmethyl)-3-[(2,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid.
What is the SMILES notation for 2-[1-(1,3-benzodioxol-5-ylmethyl)-3-[(2,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid?
The canonical SMILES for 2-[1-(1,3-benzodioxol-5-ylmethyl)-3-[(2,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid is O=C(O)CC1CN(Cc2ccc3c(c2)OCO3)C(=O)N(Cc2ccc(Cl)cc2Cl)C1.
What is the InChIKey of 2-[1-(1,3-benzodioxol-5-ylmethyl)-3-[(2,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid?
The InChIKey is PVHHJBVYMBLIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2O5/c22-16-3-2-15(17(23)7-16)11-25-10-14(6-20(26)27)9-24(21(25)28)8-13-1-4-18-19(5-13)30-12-29-18/h1-5,7,14H,6,8-12H2,(H,26,27).
What are the key properties of 2-[1-(1,3-benzodioxol-5-ylmethyl)-3-[(2,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid?
2-[1-(1,3-benzodioxol-5-ylmethyl)-3-[(2,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid has a molecular weight of 451.31 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-benzodioxol-5-ylmethyl)-3-[(2,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid is sourced from PubChem (CID 18768502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).