4-(3,4-dichlorophenyl)-1-(3-hydroxypyrrolidin-1-yl)-4-methyliminobutan-1-one

C15H18Cl2N2O2 — CID 143930175

IUPAC4-(3,4-dichlorophenyl)-1-(3-hydroxypyrrolidin-1-yl)-4-methyliminobutan-1-one
SMILESC/N=C(\CCC(=O)N1CCC(O)C1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H18Cl2N2O2/c1-18-14(10-2-3-12(16)13(17)8-10)4-5-15(21)19-7-6-11(20)9-19/h2-3,8,11,20H,4-7,9H2,1H3/b18-14+
InChIKeySNWDMTFLGHPAOP-NBVRZTHBSA-N
MW329.23 g/mol
LogP2.79
Rot. Bonds4

About 4-(3,4-dichlorophenyl)-1-(3-hydroxypyrrolidin-1-yl)-4-methyliminobutan-1-one

4-(3,4-dichlorophenyl)-1-(3-hydroxypyrrolidin-1-yl)-4-methyliminobutan-1-one (PubChem CID 143930175) has the molecular formula C15H18Cl2N2O2 and a molecular weight of 329.23 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-1-(3-hydroxypyrrolidin-1-yl)-4-methyliminobutan-1-one.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-1-(3-hydroxypyrrolidin-1-yl)-4-methyliminobutan-1-one
PubChem CID143930175
Molecular FormulaC15H18Cl2N2O2
Molecular Weight329.23 g/mol
Exact Mass328.07
IUPAC Name4-(3,4-dichlorophenyl)-1-(3-hydroxypyrrolidin-1-yl)-4-methyliminobutan-1-one
SMILESC/N=C(\CCC(=O)N1CCC(O)C1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H18Cl2N2O2/c1-18-14(10-2-3-12(16)13(17)8-10)4-5-15(21)19-7-6-11(20)9-19/h2-3,8,11,20H,4-7,9H2,1H3/b18-14+
InChIKeySNWDMTFLGHPAOP-NBVRZTHBSA-N
XLogP2.79
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(3,4-dichlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261191
(3,4-dichlorophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 43390830
3-(3-chlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 111561954
(3-chloro-4-hydroxyphenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62918769
3-(3,4-dichlorophenoxy)-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one
CID 107224162
3-(3,4-dichlorophenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79030105
4-(3,4-dichlorophenyl)-1-(4-hydroxypiperidin-1-yl)butan-1-one
CID 110897013
(4-amino-3-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 107209802
(4-bromo-3-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 81002096
2-(2,5-dichlorophenyl)sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 79029410
2-(4-chloro-3-methylphenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
CID 66262530
(3-aminopyrrolidin-1-yl)-(3,4-dichlorophenyl)methanone
CID 59657843

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-1-(3-hydroxypyrrolidin-1-yl)-4-methyliminobutan-1-one?
The IUPAC name of 4-(3,4-dichlorophenyl)-1-(3-hydroxypyrrolidin-1-yl)-4-methyliminobutan-1-one (CID 143930175) is 4-(3,4-dichlorophenyl)-1-(3-hydroxypyrrolidin-1-yl)-4-methyliminobutan-1-one.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-1-(3-hydroxypyrrolidin-1-yl)-4-methyliminobutan-1-one?
The canonical SMILES for 4-(3,4-dichlorophenyl)-1-(3-hydroxypyrrolidin-1-yl)-4-methyliminobutan-1-one is C/N=C(\CCC(=O)N1CCC(O)C1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-(3,4-dichlorophenyl)-1-(3-hydroxypyrrolidin-1-yl)-4-methyliminobutan-1-one?
The InChIKey is SNWDMTFLGHPAOP-NBVRZTHBSA-N. The full InChI is InChI=1S/C15H18Cl2N2O2/c1-18-14(10-2-3-12(16)13(17)8-10)4-5-15(21)19-7-6-11(20)9-19/h2-3,8,11,20H,4-7,9H2,1H3/b18-14+.
What are the key properties of 4-(3,4-dichlorophenyl)-1-(3-hydroxypyrrolidin-1-yl)-4-methyliminobutan-1-one?
4-(3,4-dichlorophenyl)-1-(3-hydroxypyrrolidin-1-yl)-4-methyliminobutan-1-one has a molecular weight of 329.23 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-1-(3-hydroxypyrrolidin-1-yl)-4-methyliminobutan-1-one is sourced from PubChem (CID 143930175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).