4-chloroaniline;ethane;1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3,4-diiminopyrrolidin-2-one

C23H31ClN4O4 — CID 143980992

IUPAC4-chloroaniline;ethane;1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3,4-diiminopyrrolidin-2-one
SMILESCC.Nc1ccc(Cl)cc1.[H]/N=C1\CN(c2ccc(OCC(C)(C)O)c(OC)c2)C(=O)\C1=N\[H]
InChIInChI=1S/C15H19N3O4.C6H6ClN.C2H6/c1-15(2,20)8-22-11-5-4-9(6-12(11)21-3)18-7-10(16)13(17)14(18)19;7-5-1-3-6(8)4-2-5;1-2/h4-6,16-17,20H,7-8H2,1-3H3;1-4H,8H2;1-2H3/b16-10+,17-13+;;
InChIKeyQXXWGNXZGISESK-NODRTJATSA-N
MW462.98 g/mol
LogP4.18
Rot. Bonds5

About 4-chloroaniline;ethane;1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3,4-diiminopyrrolidin-2-one

4-chloroaniline;ethane;1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3,4-diiminopyrrolidin-2-one (PubChem CID 143980992) has the molecular formula C23H31ClN4O4 and a molecular weight of 462.98 g/mol. Its IUPAC name is 4-chloroaniline;ethane;1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3,4-diiminopyrrolidin-2-one.

Molecular Properties

Compound Name4-chloroaniline;ethane;1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3,4-diiminopyrrolidin-2-one
PubChem CID143980992
Molecular FormulaC23H31ClN4O4
Molecular Weight462.98 g/mol
Exact Mass462.20
IUPAC Name4-chloroaniline;ethane;1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3,4-diiminopyrrolidin-2-one
SMILESCC.Nc1ccc(Cl)cc1.[H]/N=C1\CN(c2ccc(OCC(C)(C)O)c(OC)c2)C(=O)\C1=N\[H]
InChIInChI=1S/C15H19N3O4.C6H6ClN.C2H6/c1-15(2,20)8-22-11-5-4-9(6-12(11)21-3)18-7-10(16)13(17)14(18)19;7-5-1-3-6(8)4-2-5;1-2/h4-6,16-17,20H,7-8H2,1-3H3;1-4H,8H2;1-2H3/b16-10+,17-13+;;
InChIKeyQXXWGNXZGISESK-NODRTJATSA-N
XLogP4.18
TPSA132.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.98
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloroaniline;ethane;1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3,4-diiminopyrrolidin-2-one?
The IUPAC name of 4-chloroaniline;ethane;1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3,4-diiminopyrrolidin-2-one (CID 143980992) is 4-chloroaniline;ethane;1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3,4-diiminopyrrolidin-2-one.
What is the SMILES notation for 4-chloroaniline;ethane;1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3,4-diiminopyrrolidin-2-one?
The canonical SMILES for 4-chloroaniline;ethane;1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3,4-diiminopyrrolidin-2-one is CC.Nc1ccc(Cl)cc1.[H]/N=C1\CN(c2ccc(OCC(C)(C)O)c(OC)c2)C(=O)\C1=N\[H].
What is the InChIKey of 4-chloroaniline;ethane;1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3,4-diiminopyrrolidin-2-one?
The InChIKey is QXXWGNXZGISESK-NODRTJATSA-N. The full InChI is InChI=1S/C15H19N3O4.C6H6ClN.C2H6/c1-15(2,20)8-22-11-5-4-9(6-12(11)21-3)18-7-10(16)13(17)14(18)19;7-5-1-3-6(8)4-2-5;1-2/h4-6,16-17,20H,7-8H2,1-3H3;1-4H,8H2;1-2H3/b16-10+,17-13+;;.
What are the key properties of 4-chloroaniline;ethane;1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3,4-diiminopyrrolidin-2-one?
4-chloroaniline;ethane;1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3,4-diiminopyrrolidin-2-one has a molecular weight of 462.98 g/mol, XLogP of 4.18, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloroaniline;ethane;1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3,4-diiminopyrrolidin-2-one is sourced from PubChem (CID 143980992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).