4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]benzenecarboximidamide

C22H27N3O — CID 158136961

IUPAC4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CCC(=O)N2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H27N3O/c23-22(24)20-9-6-17(7-10-20)8-11-21(26)25-14-12-19(13-15-25)16-18-4-2-1-3-5-18/h1-7,9-10,19H,8,11-16H2,(H3,23,24)
InChIKeyFTLOFIRLASRKDI-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.38
Rot. Bonds6

About 4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]benzenecarboximidamide

4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]benzenecarboximidamide (PubChem CID 158136961) has the molecular formula C22H27N3O and a molecular weight of 349.48 g/mol. Its IUPAC name is 4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]benzenecarboximidamide
PubChem CID158136961
Molecular FormulaC22H27N3O
Molecular Weight349.48 g/mol
Exact Mass349.22
IUPAC Name4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CCC(=O)N2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H27N3O/c23-22(24)20-9-6-17(7-10-20)8-11-21(26)25-14-12-19(13-15-25)16-18-4-2-1-3-5-18/h1-7,9-10,19H,8,11-16H2,(H3,23,24)
InChIKeyFTLOFIRLASRKDI-UHFFFAOYSA-N
XLogP3.38
TPSA70.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]pyridine-2-carboximidamide
CID 159073575
4-[3-(4-carbamimidoylphenyl)propanoyl]piperazine-1-carboxylic acid
CID 22010102
4-[3-oxo-3-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]propyl]benzenecarboximidamide
CID 18382226
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 25113615
5-(4-benzylpiperidin-1-yl)-5-oxopentanoic acid
CID 4305990
1-(3-benzylazetidin-1-yl)-3-phenylpropan-1-one
CID 47082882
cis-(1R,3S)-3-benzyl-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]cyclopentane-1-carboxamide
CID 162262767
4-(3-phenylpropanoyl)piperazine-1-carboxamide
CID 57085481
4-amino-1-(4-benzylpiperidin-1-yl)pentan-1-one;hydrochloride
CID 120558672
(4S)-4-amino-1-(4-benzylpiperidin-1-yl)-5-phenylpentan-1-one
CID 58723486
(2R)-2-(benzylsulfonylmethyl)-4-(1-butanoylpiperidin-4-yl)-N-[(3S)-6-(4-carbamimidoylphenyl)-1-cyclohexyl-4-oxohexan-3-yl]butanamide
CID 58543247
(2S)-2-amino-1-[4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]piperidin-1-yl]propan-1-one
CID 72839247

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]benzenecarboximidamide?
The IUPAC name of 4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]benzenecarboximidamide (CID 158136961) is 4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]benzenecarboximidamide.
What is the SMILES notation for 4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]benzenecarboximidamide?
The canonical SMILES for 4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CCC(=O)N2CCC(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]benzenecarboximidamide?
The InChIKey is FTLOFIRLASRKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O/c23-22(24)20-9-6-17(7-10-20)8-11-21(26)25-14-12-19(13-15-25)16-18-4-2-1-3-5-18/h1-7,9-10,19H,8,11-16H2,(H3,23,24).
What are the key properties of 4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]benzenecarboximidamide?
4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]benzenecarboximidamide has a molecular weight of 349.48 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]benzenecarboximidamide is sourced from PubChem (CID 158136961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).