2-(4-benzylpiperidin-1-yl)-2-isocyanoacetamide

C15H19N3O — CID 123659558

IUPAC2-(4-benzylpiperidin-1-yl)-2-isocyanoacetamide
SMILES[C-]#[N+]C(C(N)=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C15H19N3O/c1-17-15(14(16)19)18-9-7-13(8-10-18)11-12-5-3-2-4-6-12/h2-6,13,15H,7-11H2,(H2,16,19)
InChIKeyYORMZZKACYSRBK-UHFFFAOYSA-N
MW257.34 g/mol
LogP1.67
Rot. Bonds4

About 2-(4-benzylpiperidin-1-yl)-2-isocyanoacetamide

2-(4-benzylpiperidin-1-yl)-2-isocyanoacetamide (PubChem CID 123659558) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-2-isocyanoacetamide.

Molecular Properties

Compound Name2-(4-benzylpiperidin-1-yl)-2-isocyanoacetamide
PubChem CID123659558
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name2-(4-benzylpiperidin-1-yl)-2-isocyanoacetamide
SMILES[C-]#[N+]C(C(N)=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C15H19N3O/c1-17-15(14(16)19)18-9-7-13(8-10-18)11-12-5-3-2-4-6-12/h2-6,13,15H,7-11H2,(H2,16,19)
InChIKeyYORMZZKACYSRBK-UHFFFAOYSA-N
XLogP1.67
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-benzylpiperidin-1-yl)acetamide
CID 6465422
[(2S)-1-amino-1-oxopropan-2-yl] (2R)-2-(4-benzylpiperidin-1-yl)propanoate
CID 95309429
2-(4-benzylpiperidin-1-yl)propanoic acid
CID 20986530
2-(4-benzylpiperidin-1-yl)-2-phenylacetic acid;hydrochloride
CID 118798723
[(4-benzylpiperidin-1-yl)-phosphonomethyl]phosphonic acid
CID 14966653
4-benzyl-1-propan-2-ylpiperidine
CID 22959492
2-(4-benzylpiperidin-1-yl)-1-phenylpropan-1-one
CID 45258253
(4-benzylpiperidin-1-yl)-phenylmethanone
CID 796596
(4-benzylpiperidin-1-yl) hydrogen carbonate
CID 90757299
N-(2-aminoethyl)-2-(4-benzylpiperidin-1-yl)propanamide
CID 119383721
2-(4-benzylpiperidin-1-yl)pentanehydrazide
CID 83052069
2-(4-benzylpiperidin-1-yl)propan-1-amine
CID 16642433

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperidin-1-yl)-2-isocyanoacetamide?
The IUPAC name of 2-(4-benzylpiperidin-1-yl)-2-isocyanoacetamide (CID 123659558) is 2-(4-benzylpiperidin-1-yl)-2-isocyanoacetamide.
What is the SMILES notation for 2-(4-benzylpiperidin-1-yl)-2-isocyanoacetamide?
The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-2-isocyanoacetamide is [C-]#[N+]C(C(N)=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 2-(4-benzylpiperidin-1-yl)-2-isocyanoacetamide?
The InChIKey is YORMZZKACYSRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-17-15(14(16)19)18-9-7-13(8-10-18)11-12-5-3-2-4-6-12/h2-6,13,15H,7-11H2,(H2,16,19).
What are the key properties of 2-(4-benzylpiperidin-1-yl)-2-isocyanoacetamide?
2-(4-benzylpiperidin-1-yl)-2-isocyanoacetamide has a molecular weight of 257.34 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperidin-1-yl)-2-isocyanoacetamide is sourced from PubChem (CID 123659558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).