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

C17H21N3O4 — CID 143980999

IUPAC1-[4-(2-cyclopropyl-3-hydroxypropoxy)-3-methoxyphenyl]-3,4-diiminopyrrolidin-2-one
SMILES[H]/N=C1\CN(c2ccc(OCC(CO)C3CC3)c(OC)c2)C(=O)\C1=N\[H]
InChIInChI=1S/C17H21N3O4/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/h4-6,10-11,18-19,21H,2-3,7-9H2,1H3/b18-13+,19-16+
InChIKeyYNTRVVMCBDHWRA-VMTWLGHMSA-N
MW331.37 g/mol
LogP1.48
Rot. Bonds7

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

1-[4-(2-cyclopropyl-3-hydroxypropoxy)-3-methoxyphenyl]-3,4-diiminopyrrolidin-2-one (PubChem CID 143980999) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 1-[4-(2-cyclopropyl-3-hydroxypropoxy)-3-methoxyphenyl]-3,4-diiminopyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-(2-cyclopropyl-3-hydroxypropoxy)-3-methoxyphenyl]-3,4-diiminopyrrolidin-2-one
PubChem CID143980999
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name1-[4-(2-cyclopropyl-3-hydroxypropoxy)-3-methoxyphenyl]-3,4-diiminopyrrolidin-2-one
SMILES[H]/N=C1\CN(c2ccc(OCC(CO)C3CC3)c(OC)c2)C(=O)\C1=N\[H]
InChIInChI=1S/C17H21N3O4/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/h4-6,10-11,18-19,21H,2-3,7-9H2,1H3/b18-13+,19-16+
InChIKeyYNTRVVMCBDHWRA-VMTWLGHMSA-N
XLogP1.48
TPSA106.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloroaniline;1-[4-(2-cyclopropyl-3-hydroxypropoxy)-3-methoxyphenyl]-3,4-diiminopyrrolidin-2-one
CID 143980998
4-[(4-chlorophenyl)hydrazinylidene]-1-[4-(2-cyclopropylbutoxy)-3-methoxyphenyl]-3-iminopyrrolidin-2-one
CID 90937471
4-chloroaniline;ethane;1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3,4-diiminopyrrolidin-2-one
CID 143980992
1-cyclopropyl-2-(2-methoxy-4-methylphenoxy)ethanol
CID 63907448
3-(2-methoxyphenoxy)-2-(1-propan-2-ylpyrrolidin-3-yl)propan-1-ol
CID 117237826
[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
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-(5-chloropyrimidin-2-yl)-5-[4-(2-cyclopropylethoxy)-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one
CID 143973770
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
(3S)-N-[(1S)-1-cyclopropylethyl]-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 30806087
6-amino-2-(3,4-dimethoxyphenyl)-1H-pyrrolo[3,4-c]pyridin-3-one
CID 67669552

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-cyclopropyl-3-hydroxypropoxy)-3-methoxyphenyl]-3,4-diiminopyrrolidin-2-one?
The IUPAC name of 1-[4-(2-cyclopropyl-3-hydroxypropoxy)-3-methoxyphenyl]-3,4-diiminopyrrolidin-2-one (CID 143980999) is 1-[4-(2-cyclopropyl-3-hydroxypropoxy)-3-methoxyphenyl]-3,4-diiminopyrrolidin-2-one.
What is the SMILES notation for 1-[4-(2-cyclopropyl-3-hydroxypropoxy)-3-methoxyphenyl]-3,4-diiminopyrrolidin-2-one?
The canonical SMILES for 1-[4-(2-cyclopropyl-3-hydroxypropoxy)-3-methoxyphenyl]-3,4-diiminopyrrolidin-2-one is [H]/N=C1\CN(c2ccc(OCC(CO)C3CC3)c(OC)c2)C(=O)\C1=N\[H].
What is the InChIKey of 1-[4-(2-cyclopropyl-3-hydroxypropoxy)-3-methoxyphenyl]-3,4-diiminopyrrolidin-2-one?
The InChIKey is YNTRVVMCBDHWRA-VMTWLGHMSA-N. The full InChI is InChI=1S/C17H21N3O4/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/h4-6,10-11,18-19,21H,2-3,7-9H2,1H3/b18-13+,19-16+.
What are the key properties of 1-[4-(2-cyclopropyl-3-hydroxypropoxy)-3-methoxyphenyl]-3,4-diiminopyrrolidin-2-one?
1-[4-(2-cyclopropyl-3-hydroxypropoxy)-3-methoxyphenyl]-3,4-diiminopyrrolidin-2-one has a molecular weight of 331.37 g/mol, XLogP of 1.48, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-cyclopropyl-3-hydroxypropoxy)-3-methoxyphenyl]-3,4-diiminopyrrolidin-2-one is sourced from PubChem (CID 143980999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).