4-chloroaniline;1-[4-(2-cyclopropyl-3-hydroxypropoxy)-3-methoxyphenyl]-3,4-diiminopyrrolidin-2-one

C23H27ClN4O4 — CID 143980998

IUPAC4-chloroaniline;1-[4-(2-cyclopropyl-3-hydroxypropoxy)-3-methoxyphenyl]-3,4-diiminopyrrolidin-2-one
SMILESNc1ccc(Cl)cc1.[H]/N=C1\CN(c2ccc(OCC(CO)C3CC3)c(OC)c2)C(=O)\C1=N\[H]
InChIInChI=1S/C17H21N3O4.C6H6ClN/c1-23-15-6-12(20-7-13(18)16(19)17(20)22)4-5-14(15)24-9-11(8-21)10-2-3-10;7-5-1-3-6(8)4-2-5/h4-6,10-11,18-19,21H,2-3,7-9H2,1H3;1-4H,8H2/b18-13+,19-16+;
InChIKeyCOXGWJXSOHKJTO-FLFKJSJDSA-N
MW458.95 g/mol
LogP3.40
Rot. Bonds7

About 4-chloroaniline;1-[4-(2-cyclopropyl-3-hydroxypropoxy)-3-methoxyphenyl]-3,4-diiminopyrrolidin-2-one

4-chloroaniline;1-[4-(2-cyclopropyl-3-hydroxypropoxy)-3-methoxyphenyl]-3,4-diiminopyrrolidin-2-one (PubChem CID 143980998) has the molecular formula C23H27ClN4O4 and a molecular weight of 458.95 g/mol. Its IUPAC name is 4-chloroaniline;1-[4-(2-cyclopropyl-3-hydroxypropoxy)-3-methoxyphenyl]-3,4-diiminopyrrolidin-2-one.

Molecular Properties

Compound Name4-chloroaniline;1-[4-(2-cyclopropyl-3-hydroxypropoxy)-3-methoxyphenyl]-3,4-diiminopyrrolidin-2-one
PubChem CID143980998
Molecular FormulaC23H27ClN4O4
Molecular Weight458.95 g/mol
Exact Mass458.17
IUPAC Name4-chloroaniline;1-[4-(2-cyclopropyl-3-hydroxypropoxy)-3-methoxyphenyl]-3,4-diiminopyrrolidin-2-one
SMILESNc1ccc(Cl)cc1.[H]/N=C1\CN(c2ccc(OCC(CO)C3CC3)c(OC)c2)C(=O)\C1=N\[H]
InChIInChI=1S/C17H21N3O4.C6H6ClN/c1-23-15-6-12(20-7-13(18)16(19)17(20)22)4-5-14(15)24-9-11(8-21)10-2-3-10;7-5-1-3-6(8)4-2-5/h4-6,10-11,18-19,21H,2-3,7-9H2,1H3;1-4H,8H2/b18-13+,19-16+;
InChIKeyCOXGWJXSOHKJTO-FLFKJSJDSA-N
XLogP3.40
TPSA132.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 53.40
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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Related Compounds

1-[4-(2-cyclopropyl-3-hydroxypropoxy)-3-methoxyphenyl]-3,4-diiminopyrrolidin-2-one
CID 143980999
4-chloroaniline;ethane;1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3,4-diiminopyrrolidin-2-one
CID 143980992
4-[(4-chlorophenyl)hydrazinylidene]-1-[4-(2-cyclopropylbutoxy)-3-methoxyphenyl]-3-iminopyrrolidin-2-one
CID 90937471
[2-[4-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-methoxyphenoxy]-1-cyclopropylethyl] 2-amino-3-methylbutanoate
CID 75167575
[2-[4-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-methoxyphenoxy]-1-cyclopropylethyl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 76773182
6-(4-chlorophenyl)-3-[4-(2-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 45279489
2-(4-chlorophenyl)-5-[4-[(2R)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one
CID 45280555
2-(4-chlorophenyl)-5-[4-[(3,3-difluoro-1-hydroxycyclobutyl)methoxy]-3-methoxyphenyl]-4H-pyrrolo[3,4-c]pyrazol-6-one
CID 46189853
6-(5-chloro-2-pyridinyl)-3-[4-(2-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl]pyrrolo[1,2-a][1,3,5]triazin-4-one
CID 67389750
[(2S)-1-[4-[2-(4-chlorophenyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] (2S)-2-(chloroamino)-3-methylbutanoate
CID 88910191
2-(4-chlorophenyl)-5-[4-[(3-fluoro-1-hydroxy-3-methylcyclobutyl)methoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one
CID 58387713
2-(5-chloropyrimidin-2-yl)-5-[4-(2-cyclopropylethoxy)-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one
CID 143973770

Frequently Asked Questions

What is the IUPAC name of 4-chloroaniline;1-[4-(2-cyclopropyl-3-hydroxypropoxy)-3-methoxyphenyl]-3,4-diiminopyrrolidin-2-one?
The IUPAC name of 4-chloroaniline;1-[4-(2-cyclopropyl-3-hydroxypropoxy)-3-methoxyphenyl]-3,4-diiminopyrrolidin-2-one (CID 143980998) is 4-chloroaniline;1-[4-(2-cyclopropyl-3-hydroxypropoxy)-3-methoxyphenyl]-3,4-diiminopyrrolidin-2-one.
What is the SMILES notation for 4-chloroaniline;1-[4-(2-cyclopropyl-3-hydroxypropoxy)-3-methoxyphenyl]-3,4-diiminopyrrolidin-2-one?
The canonical SMILES for 4-chloroaniline;1-[4-(2-cyclopropyl-3-hydroxypropoxy)-3-methoxyphenyl]-3,4-diiminopyrrolidin-2-one is Nc1ccc(Cl)cc1.[H]/N=C1\CN(c2ccc(OCC(CO)C3CC3)c(OC)c2)C(=O)\C1=N\[H].
What is the InChIKey of 4-chloroaniline;1-[4-(2-cyclopropyl-3-hydroxypropoxy)-3-methoxyphenyl]-3,4-diiminopyrrolidin-2-one?
The InChIKey is COXGWJXSOHKJTO-FLFKJSJDSA-N. The full InChI is InChI=1S/C17H21N3O4.C6H6ClN/c1-23-15-6-12(20-7-13(18)16(19)17(20)22)4-5-14(15)24-9-11(8-21)10-2-3-10;7-5-1-3-6(8)4-2-5/h4-6,10-11,18-19,21H,2-3,7-9H2,1H3;1-4H,8H2/b18-13+,19-16+;.
What are the key properties of 4-chloroaniline;1-[4-(2-cyclopropyl-3-hydroxypropoxy)-3-methoxyphenyl]-3,4-diiminopyrrolidin-2-one?
4-chloroaniline;1-[4-(2-cyclopropyl-3-hydroxypropoxy)-3-methoxyphenyl]-3,4-diiminopyrrolidin-2-one has a molecular weight of 458.95 g/mol, XLogP of 3.40, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloroaniline;1-[4-(2-cyclopropyl-3-hydroxypropoxy)-3-methoxyphenyl]-3,4-diiminopyrrolidin-2-one is sourced from PubChem (CID 143980998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).