1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2-methyl-1,3-dihydroisoindol-5-yl)butane-1,4-dione

C24H27ClN2O2 — CID 21108281

IUPAC1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2-methyl-1,3-dihydroisoindol-5-yl)butane-1,4-dione
SMILESCN1Cc2ccc(C(=O)CCC(=O)N3CCC(c4ccc(Cl)cc4)CC3)cc2C1
InChIInChI=1S/C24H27ClN2O2/c1-26-15-20-3-2-19(14-21(20)16-26)23(28)8-9-24(29)27-12-10-18(11-13-27)17-4-6-22(25)7-5-17/h2-7,14,18H,8-13,15-16H2,1H3
InChIKeyONMBXBSBXQPXJW-UHFFFAOYSA-N
MW410.95 g/mol
LogP4.65
Rot. Bonds5

About 1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2-methyl-1,3-dihydroisoindol-5-yl)butane-1,4-dione

1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2-methyl-1,3-dihydroisoindol-5-yl)butane-1,4-dione (PubChem CID 21108281) has the molecular formula C24H27ClN2O2 and a molecular weight of 410.95 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2-methyl-1,3-dihydroisoindol-5-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2-methyl-1,3-dihydroisoindol-5-yl)butane-1,4-dione
PubChem CID21108281
Molecular FormulaC24H27ClN2O2
Molecular Weight410.95 g/mol
Exact Mass410.18
IUPAC Name1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2-methyl-1,3-dihydroisoindol-5-yl)butane-1,4-dione
SMILESCN1Cc2ccc(C(=O)CCC(=O)N3CCC(c4ccc(Cl)cc4)CC3)cc2C1
InChIInChI=1S/C24H27ClN2O2/c1-26-15-20-3-2-19(14-21(20)16-26)23(28)8-9-24(29)27-12-10-18(11-13-27)17-4-6-22(25)7-5-17/h2-7,14,18H,8-13,15-16H2,1H3
InChIKeyONMBXBSBXQPXJW-UHFFFAOYSA-N
XLogP4.65
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.95
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2-methyl-1,3-dihydroisoindol-5-yl)butane-1,4-dione with MolForge

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Related Compounds

1-[4-(4-chlorophenyl)piperidin-1-yl]-4-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]butane-1,4-dione
CID 21108271
1-[4-(4-chlorophenyl)piperidin-1-yl]-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)pentane-1,5-dione
CID 21108370
1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[4-(4-chlorophenyl)piperidin-1-yl]butan-1-one
CID 21108056
4-[4-(4-chlorophenyl)piperidin-1-yl]-1-(3-methyl-2,4,5,6-tetrahydro-1H-3-benzazocin-8-yl)butan-1-one
CID 142096955
1-(4-chlorophenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione
CID 119545582
1-(4-chlorophenyl)-4-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]butane-1,4-dione
CID 90540603
3-amino-1-[4-(1-methylpiperidin-4-yl)phenyl]propan-1-one
CID 117368627
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione
CID 55551472
4-(4-chlorophenyl)-1-methylpiperidine;2-methylsulfanyl-1-piperidin-1-ylethanone
CID 143044397
1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2-methyl-1H-indol-3-yl)butane-1,4-dione
CID 70544832
1-(4-chlorophenyl)-4-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]butane-1,4-dione
CID 90539805
1-[4-(1-methylpiperidin-4-yl)phenyl]pentan-1-one
CID 101453044

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2-methyl-1,3-dihydroisoindol-5-yl)butane-1,4-dione?
The IUPAC name of 1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2-methyl-1,3-dihydroisoindol-5-yl)butane-1,4-dione (CID 21108281) is 1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2-methyl-1,3-dihydroisoindol-5-yl)butane-1,4-dione.
What is the SMILES notation for 1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2-methyl-1,3-dihydroisoindol-5-yl)butane-1,4-dione?
The canonical SMILES for 1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2-methyl-1,3-dihydroisoindol-5-yl)butane-1,4-dione is CN1Cc2ccc(C(=O)CCC(=O)N3CCC(c4ccc(Cl)cc4)CC3)cc2C1.
What is the InChIKey of 1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2-methyl-1,3-dihydroisoindol-5-yl)butane-1,4-dione?
The InChIKey is ONMBXBSBXQPXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O2/c1-26-15-20-3-2-19(14-21(20)16-26)23(28)8-9-24(29)27-12-10-18(11-13-27)17-4-6-22(25)7-5-17/h2-7,14,18H,8-13,15-16H2,1H3.
What are the key properties of 1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2-methyl-1,3-dihydroisoindol-5-yl)butane-1,4-dione?
1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2-methyl-1,3-dihydroisoindol-5-yl)butane-1,4-dione has a molecular weight of 410.95 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2-methyl-1,3-dihydroisoindol-5-yl)butane-1,4-dione is sourced from PubChem (CID 21108281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).