1-(4-methylphenyl)-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]butane-1,4-dione

C21H30N2O3 — CID 110304847

IUPAC1-(4-methylphenyl)-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)N2CCC(CN3CCOCC3)CC2)cc1
InChIInChI=1S/C21H30N2O3/c1-17-2-4-19(5-3-17)20(24)6-7-21(25)23-10-8-18(9-11-23)16-22-12-14-26-15-13-22/h2-5,18H,6-16H2,1H3
InChIKeyLFXWUZUTQJCVAZ-UHFFFAOYSA-N
MW358.48 g/mol
LogP2.53
Rot. Bonds6

About 1-(4-methylphenyl)-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]butane-1,4-dione

1-(4-methylphenyl)-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]butane-1,4-dione (PubChem CID 110304847) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 1-(4-methylphenyl)-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(4-methylphenyl)-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]butane-1,4-dione
PubChem CID110304847
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name1-(4-methylphenyl)-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)N2CCC(CN3CCOCC3)CC2)cc1
InChIInChI=1S/C21H30N2O3/c1-17-2-4-19(5-3-17)20(24)6-7-21(25)23-10-8-18(9-11-23)16-22-12-14-26-15-13-22/h2-5,18H,6-16H2,1H3
InChIKeyLFXWUZUTQJCVAZ-UHFFFAOYSA-N
XLogP2.53
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(4-methylphenyl)-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]butane-1,4-dione with MolForge

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Related Compounds

1-(4-fluorophenyl)-5-[4-(morpholin-4-ylmethyl)piperidin-1-yl]pentane-1,5-dione
CID 110304886
1-[4-(methylaminomethyl)piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 119544944
1-[4-(methylaminomethyl)piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione;hydrochloride
CID 119544943
1-[4-(ethylaminomethyl)piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 119646425
3-[4-(cyclopropylmethyl)piperazin-1-yl]-1-(4-methylphenyl)propan-1-one
CID 62612666
N-[(4-methylphenyl)methyl]-4-(morpholin-4-ylmethyl)piperidine-1-carboxamide
CID 20907522
3-chloro-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one
CID 54876000
1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one
CID 60773954
1-(azepan-1-yl)-4-(4-methylphenyl)butane-1,4-dione
CID 2097562
2-[3-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 110284700
4-(3,4-dimethylphenyl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]butan-1-one
CID 110624580
1-(4-methylphenyl)-4-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]butane-1,4-dione
CID 110305871

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(4-methylphenyl)-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]butane-1,4-dione (CID 110304847) is 1-(4-methylphenyl)-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(4-methylphenyl)-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(4-methylphenyl)-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]butane-1,4-dione is Cc1ccc(C(=O)CCC(=O)N2CCC(CN3CCOCC3)CC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]butane-1,4-dione?
The InChIKey is LFXWUZUTQJCVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-17-2-4-19(5-3-17)20(24)6-7-21(25)23-10-8-18(9-11-23)16-22-12-14-26-15-13-22/h2-5,18H,6-16H2,1H3.
What are the key properties of 1-(4-methylphenyl)-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]butane-1,4-dione?
1-(4-methylphenyl)-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]butane-1,4-dione has a molecular weight of 358.48 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]butane-1,4-dione is sourced from PubChem (CID 110304847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).