3-(N-benzylanilino)-1-(3-methylpiperidin-1-yl)propan-1-one

C22H28N2O — CID 109032883

IUPAC3-(N-benzylanilino)-1-(3-methylpiperidin-1-yl)propan-1-one
SMILESCC1CCCN(C(=O)CCN(Cc2ccccc2)c2ccccc2)C1
InChIInChI=1S/C22H28N2O/c1-19-9-8-15-24(17-19)22(25)14-16-23(21-12-6-3-7-13-21)18-20-10-4-2-5-11-20/h2-7,10-13,19H,8-9,14-18H2,1H3
InChIKeyPYNAYJKBZITNOL-UHFFFAOYSA-N
MW336.48 g/mol
LogP4.34
Rot. Bonds6

About 3-(N-benzylanilino)-1-(3-methylpiperidin-1-yl)propan-1-one

3-(N-benzylanilino)-1-(3-methylpiperidin-1-yl)propan-1-one (PubChem CID 109032883) has the molecular formula C22H28N2O and a molecular weight of 336.48 g/mol. Its IUPAC name is 3-(N-benzylanilino)-1-(3-methylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(N-benzylanilino)-1-(3-methylpiperidin-1-yl)propan-1-one
PubChem CID109032883
Molecular FormulaC22H28N2O
Molecular Weight336.48 g/mol
Exact Mass336.22
IUPAC Name3-(N-benzylanilino)-1-(3-methylpiperidin-1-yl)propan-1-one
SMILESCC1CCCN(C(=O)CCN(Cc2ccccc2)c2ccccc2)C1
InChIInChI=1S/C22H28N2O/c1-19-9-8-15-24(17-19)22(25)14-16-23(21-12-6-3-7-13-21)18-20-10-4-2-5-11-20/h2-7,10-13,19H,8-9,14-18H2,1H3
InChIKeyPYNAYJKBZITNOL-UHFFFAOYSA-N
XLogP4.34
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(N-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]anilino)acetic acid
CID 51674289
1-[(3S)-3-methylpiperidin-1-yl]-2-phenylethanone
CID 668860
3-benzylsulfonyl-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one
CID 2230236
3-[benzyl(methyl)amino]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 109014307
N-[(4-methylphenyl)methyl]-N-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]acetamide
CID 113118795
1-(3-methylpyrrolidin-1-yl)-2-[N-(pyridin-3-ylmethyl)anilino]ethanone
CID 86971794
1-(azepan-1-yl)-3-(N-ethylanilino)propan-1-one
CID 109033514
3-(N-benzylanilino)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
CID 109028432
N,3-dimethyl-N-phenylpiperidine-1-carboxamide
CID 108990934
3-[methyl-[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one
CID 95147475
N-benzyl-N-methyl-2-(3-methylpiperidin-1-yl)acetamide
CID 108997429
N-[4-[acetyl-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]amino]phenyl]acetamide
CID 113131128

Frequently Asked Questions

What is the IUPAC name of 3-(N-benzylanilino)-1-(3-methylpiperidin-1-yl)propan-1-one?
The IUPAC name of 3-(N-benzylanilino)-1-(3-methylpiperidin-1-yl)propan-1-one (CID 109032883) is 3-(N-benzylanilino)-1-(3-methylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3-(N-benzylanilino)-1-(3-methylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-(N-benzylanilino)-1-(3-methylpiperidin-1-yl)propan-1-one is CC1CCCN(C(=O)CCN(Cc2ccccc2)c2ccccc2)C1.
What is the InChIKey of 3-(N-benzylanilino)-1-(3-methylpiperidin-1-yl)propan-1-one?
The InChIKey is PYNAYJKBZITNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O/c1-19-9-8-15-24(17-19)22(25)14-16-23(21-12-6-3-7-13-21)18-20-10-4-2-5-11-20/h2-7,10-13,19H,8-9,14-18H2,1H3.
What are the key properties of 3-(N-benzylanilino)-1-(3-methylpiperidin-1-yl)propan-1-one?
3-(N-benzylanilino)-1-(3-methylpiperidin-1-yl)propan-1-one has a molecular weight of 336.48 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-benzylanilino)-1-(3-methylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 109032883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).