3-[(4-methylphenyl)methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one

C17H26N2O — CID 109014305

IUPAC3-[(4-methylphenyl)methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one
SMILESCc1ccc(CNCCC(=O)N2CCC(C)CC2)cc1
InChIInChI=1S/C17H26N2O/c1-14-3-5-16(6-4-14)13-18-10-7-17(20)19-11-8-15(2)9-12-19/h3-6,15,18H,7-13H2,1-2H3
InChIKeyOOOPXACDYXQDDJ-UHFFFAOYSA-N
MW274.41 g/mol
LogP2.73
Rot. Bonds5

About 3-[(4-methylphenyl)methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one

3-[(4-methylphenyl)methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one (PubChem CID 109014305) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[(4-methylphenyl)methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one
PubChem CID109014305
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name3-[(4-methylphenyl)methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one
SMILESCc1ccc(CNCCC(=O)N2CCC(C)CC2)cc1
InChIInChI=1S/C17H26N2O/c1-14-3-5-16(6-4-14)13-18-10-7-17(20)19-11-8-15(2)9-12-19/h3-6,15,18H,7-13H2,1-2H3
InChIKeyOOOPXACDYXQDDJ-UHFFFAOYSA-N
XLogP2.73
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-fluorophenyl)ethylamino]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 109014322
1-(4-methylpiperidin-1-yl)-3-(pyridin-2-ylmethylamino)propan-1-one
CID 109014316
1-(2-ethylpiperidin-1-yl)-3-[(4-methylphenyl)methylamino]propan-1-one
CID 109019962
4-[2-[[3-(4-methylpiperidin-1-yl)-3-oxopropyl]amino]ethyl]benzenesulfonamide
CID 109014333
4-methyl-N-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]benzenesulfonamide
CID 3160566
N-cyclopropyl-3-[(4-methylphenyl)methylamino]propanamide
CID 55090993
4-(4-aminopiperidin-1-yl)-N-[(4-methylphenyl)methyl]-4-oxobutanamide
CID 92925458
N-[(4-methylphenyl)methyl]-4-(4-methylpiperidine-1-carbonyl)benzamide
CID 109044864
N-(4-methylphenyl)-4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzenesulfonamide
CID 3611644
3-(benzylamino)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 91054439
N',4-dimethyl-N-[(4-methylphenyl)methyl]piperidine-1-carboximidamide
CID 111212093
methyl 4-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoate
CID 28654560

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one?
The IUPAC name of 3-[(4-methylphenyl)methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one (CID 109014305) is 3-[(4-methylphenyl)methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3-[(4-methylphenyl)methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-[(4-methylphenyl)methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one is Cc1ccc(CNCCC(=O)N2CCC(C)CC2)cc1.
What is the InChIKey of 3-[(4-methylphenyl)methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one?
The InChIKey is OOOPXACDYXQDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-14-3-5-16(6-4-14)13-18-10-7-17(20)19-11-8-15(2)9-12-19/h3-6,15,18H,7-13H2,1-2H3.
What are the key properties of 3-[(4-methylphenyl)methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one?
3-[(4-methylphenyl)methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one has a molecular weight of 274.41 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 109014305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).