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

C17H22Cl2N2O4 — CID 18768623

IUPAC2-[1-[(2,4-dichlorophenyl)methyl]-3-(2-ethoxyethyl)-2-oxo-1,3-diazinan-5-yl]acetic acid
SMILESCCOCCN1CC(CC(=O)O)CN(Cc2ccc(Cl)cc2Cl)C1=O
InChIInChI=1S/C17H22Cl2N2O4/c1-2-25-6-5-20-9-12(7-16(22)23)10-21(17(20)24)11-13-3-4-14(18)8-15(13)19/h3-4,8,12H,2,5-7,9-11H2,1H3,(H,22,23)
InChIKeyZXGVDRHEFSLFFC-UHFFFAOYSA-N
MW389.28 g/mol
LogP3.36
Rot. Bonds8

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

2-[1-[(2,4-dichlorophenyl)methyl]-3-(2-ethoxyethyl)-2-oxo-1,3-diazinan-5-yl]acetic acid (PubChem CID 18768623) has the molecular formula C17H22Cl2N2O4 and a molecular weight of 389.28 g/mol. Its IUPAC name is 2-[1-[(2,4-dichlorophenyl)methyl]-3-(2-ethoxyethyl)-2-oxo-1,3-diazinan-5-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2,4-dichlorophenyl)methyl]-3-(2-ethoxyethyl)-2-oxo-1,3-diazinan-5-yl]acetic acid
PubChem CID18768623
Molecular FormulaC17H22Cl2N2O4
Molecular Weight389.28 g/mol
Exact Mass388.10
IUPAC Name2-[1-[(2,4-dichlorophenyl)methyl]-3-(2-ethoxyethyl)-2-oxo-1,3-diazinan-5-yl]acetic acid
SMILESCCOCCN1CC(CC(=O)O)CN(Cc2ccc(Cl)cc2Cl)C1=O
InChIInChI=1S/C17H22Cl2N2O4/c1-2-25-6-5-20-9-12(7-16(22)23)10-21(17(20)24)11-13-3-4-14(18)8-15(13)19/h3-4,8,12H,2,5-7,9-11H2,1H3,(H,22,23)
InChIKeyZXGVDRHEFSLFFC-UHFFFAOYSA-N
XLogP3.36
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.28
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,4-dichlorophenyl)methyl]-3-(2-ethoxyethyl)-2-oxo-1,3-diazinan-5-yl]acetic acid?
The IUPAC name of 2-[1-[(2,4-dichlorophenyl)methyl]-3-(2-ethoxyethyl)-2-oxo-1,3-diazinan-5-yl]acetic acid (CID 18768623) is 2-[1-[(2,4-dichlorophenyl)methyl]-3-(2-ethoxyethyl)-2-oxo-1,3-diazinan-5-yl]acetic acid.
What is the SMILES notation for 2-[1-[(2,4-dichlorophenyl)methyl]-3-(2-ethoxyethyl)-2-oxo-1,3-diazinan-5-yl]acetic acid?
The canonical SMILES for 2-[1-[(2,4-dichlorophenyl)methyl]-3-(2-ethoxyethyl)-2-oxo-1,3-diazinan-5-yl]acetic acid is CCOCCN1CC(CC(=O)O)CN(Cc2ccc(Cl)cc2Cl)C1=O.
What is the InChIKey of 2-[1-[(2,4-dichlorophenyl)methyl]-3-(2-ethoxyethyl)-2-oxo-1,3-diazinan-5-yl]acetic acid?
The InChIKey is ZXGVDRHEFSLFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2N2O4/c1-2-25-6-5-20-9-12(7-16(22)23)10-21(17(20)24)11-13-3-4-14(18)8-15(13)19/h3-4,8,12H,2,5-7,9-11H2,1H3,(H,22,23).
What are the key properties of 2-[1-[(2,4-dichlorophenyl)methyl]-3-(2-ethoxyethyl)-2-oxo-1,3-diazinan-5-yl]acetic acid?
2-[1-[(2,4-dichlorophenyl)methyl]-3-(2-ethoxyethyl)-2-oxo-1,3-diazinan-5-yl]acetic acid has a molecular weight of 389.28 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,4-dichlorophenyl)methyl]-3-(2-ethoxyethyl)-2-oxo-1,3-diazinan-5-yl]acetic acid is sourced from PubChem (CID 18768623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).