1-(4-benzylpiperidin-1-yl)-2,2-dimethyl-3-morpholin-4-ylpropane-1,3-dione

C21H30N2O3 — CID 108959874

IUPAC1-(4-benzylpiperidin-1-yl)-2,2-dimethyl-3-morpholin-4-ylpropane-1,3-dione
SMILESCC(C)(C(=O)N1CCOCC1)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C21H30N2O3/c1-21(2,20(25)23-12-14-26-15-13-23)19(24)22-10-8-18(9-11-22)16-17-6-4-3-5-7-17/h3-7,18H,8-16H2,1-2H3
InChIKeyLKTRVUMHXSAKCW-UHFFFAOYSA-N
MW358.48 g/mol
LogP2.35
Rot. Bonds4

About 1-(4-benzylpiperidin-1-yl)-2,2-dimethyl-3-morpholin-4-ylpropane-1,3-dione

1-(4-benzylpiperidin-1-yl)-2,2-dimethyl-3-morpholin-4-ylpropane-1,3-dione (PubChem CID 108959874) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-2,2-dimethyl-3-morpholin-4-ylpropane-1,3-dione.

Molecular Properties

Compound Name1-(4-benzylpiperidin-1-yl)-2,2-dimethyl-3-morpholin-4-ylpropane-1,3-dione
PubChem CID108959874
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name1-(4-benzylpiperidin-1-yl)-2,2-dimethyl-3-morpholin-4-ylpropane-1,3-dione
SMILESCC(C)(C(=O)N1CCOCC1)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C21H30N2O3/c1-21(2,20(25)23-12-14-26-15-13-23)19(24)22-10-8-18(9-11-22)16-17-6-4-3-5-7-17/h3-7,18H,8-16H2,1-2H3
InChIKeyLKTRVUMHXSAKCW-UHFFFAOYSA-N
XLogP2.35
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-(4-benzylpiperidin-1-yl)-2-cyclopropylpropan-1-one
CID 60866270
N-benzyl-3-(4-benzylpiperidin-1-yl)-N,2,2-trimethyl-3-oxopropanamide
CID 108962285
1-(4-benzylpiperidin-1-yl)-2-(ethylamino)-2-methylpropan-1-one
CID 62833273
2-amino-1-(4-benzylpiperidin-1-yl)-2-methylpentan-1-one
CID 60847519
2-amino-1-(4-benzylpiperidin-1-yl)-2-methylpentan-1-one;hydrochloride
CID 119671917
2-methyl-1-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-2-phenylpropan-1-one
CID 136579803
(2R)-2-amino-1-(4-benzylpiperidin-1-yl)-3,3-dimethylbutan-1-one
CID 103928446
(4-benzylpiperidin-1-yl)-phenylmethanone
CID 796596
(2S)-2-amino-1-(4-benzylpiperidin-1-yl)-3,3-dimethylbutan-1-one;hydrochloride
CID 119671897
(Z)-3-(4-benzylpiperidin-1-yl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843608
(4-benzylpiperidin-1-yl)-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 26590971
ethyl 4-benzylpiperidine-1-carboxylate
CID 3561633

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-2,2-dimethyl-3-morpholin-4-ylpropane-1,3-dione?
The IUPAC name of 1-(4-benzylpiperidin-1-yl)-2,2-dimethyl-3-morpholin-4-ylpropane-1,3-dione (CID 108959874) is 1-(4-benzylpiperidin-1-yl)-2,2-dimethyl-3-morpholin-4-ylpropane-1,3-dione.
What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-2,2-dimethyl-3-morpholin-4-ylpropane-1,3-dione?
The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-2,2-dimethyl-3-morpholin-4-ylpropane-1,3-dione is CC(C)(C(=O)N1CCOCC1)C(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-2,2-dimethyl-3-morpholin-4-ylpropane-1,3-dione?
The InChIKey is LKTRVUMHXSAKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-21(2,20(25)23-12-14-26-15-13-23)19(24)22-10-8-18(9-11-22)16-17-6-4-3-5-7-17/h3-7,18H,8-16H2,1-2H3.
What are the key properties of 1-(4-benzylpiperidin-1-yl)-2,2-dimethyl-3-morpholin-4-ylpropane-1,3-dione?
1-(4-benzylpiperidin-1-yl)-2,2-dimethyl-3-morpholin-4-ylpropane-1,3-dione has a molecular weight of 358.48 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperidin-1-yl)-2,2-dimethyl-3-morpholin-4-ylpropane-1,3-dione is sourced from PubChem (CID 108959874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).