1-benzyl-4-(isocyanomethyl)-4-phenylpiperidine

C20H22N2 — CID 5115779

IUPAC1-benzyl-4-(isocyanomethyl)-4-phenylpiperidine
SMILES[C-]#[N+]CC1(c2ccccc2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H22N2/c1-21-17-20(19-10-6-3-7-11-19)12-14-22(15-13-20)16-18-8-4-2-5-9-18/h2-11H,12-17H2
InChIKeyHYTQAEHPLXUZNO-UHFFFAOYSA-N
MW290.41 g/mol
LogP4.14
Rot. Bonds4

About 1-benzyl-4-(isocyanomethyl)-4-phenylpiperidine

1-benzyl-4-(isocyanomethyl)-4-phenylpiperidine (PubChem CID 5115779) has the molecular formula C20H22N2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 1-benzyl-4-(isocyanomethyl)-4-phenylpiperidine.

Molecular Properties

Compound Name1-benzyl-4-(isocyanomethyl)-4-phenylpiperidine
PubChem CID5115779
Molecular FormulaC20H22N2
Molecular Weight290.41 g/mol
Exact Mass290.18
IUPAC Name1-benzyl-4-(isocyanomethyl)-4-phenylpiperidine
SMILES[C-]#[N+]CC1(c2ccccc2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H22N2/c1-21-17-20(19-10-6-3-7-11-19)12-14-22(15-13-20)16-18-8-4-2-5-9-18/h2-11H,12-17H2
InChIKeyHYTQAEHPLXUZNO-UHFFFAOYSA-N
XLogP4.14
TPSA7.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-4-isocyano-4-phenylpiperidine
CID 20812471
(1-benzyl-4-phenylpiperidin-4-yl)methanamine;hydrochloride
CID 170875383
N-[(1-benzyl-4-phenylpiperidin-4-yl)methyl]formamide
CID 23538
1-[(1-benzyl-4-phenylpiperidin-4-yl)methyl]-3,5-dimethylpiperazine
CID 59395187
1-benzyl-4-phenyl-1,4-azaphosphinane
CID 91356669
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
N-[(1-benzyl-4-phenylpiperidin-4-yl)methyl]benzamide
CID 20694800
1-benzyl-4-methoxy-4-phenylpiperidine
CID 170986894
[1-benzyl-4-(4-methoxyphenyl)piperidin-4-yl]methanamine
CID 95504616
1-benzyl-4-phenylpiperidine-4-carbonitrile;methane
CID 161359636
1-benzyl-4-methylpiperidin-4-ol
CID 10845913
1-benzyl-4-(2-phenylethyl)piperidin-4-ol
CID 143477186

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(isocyanomethyl)-4-phenylpiperidine?
The IUPAC name of 1-benzyl-4-(isocyanomethyl)-4-phenylpiperidine (CID 5115779) is 1-benzyl-4-(isocyanomethyl)-4-phenylpiperidine.
What is the SMILES notation for 1-benzyl-4-(isocyanomethyl)-4-phenylpiperidine?
The canonical SMILES for 1-benzyl-4-(isocyanomethyl)-4-phenylpiperidine is [C-]#[N+]CC1(c2ccccc2)CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-4-(isocyanomethyl)-4-phenylpiperidine?
The InChIKey is HYTQAEHPLXUZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2/c1-21-17-20(19-10-6-3-7-11-19)12-14-22(15-13-20)16-18-8-4-2-5-9-18/h2-11H,12-17H2.
What are the key properties of 1-benzyl-4-(isocyanomethyl)-4-phenylpiperidine?
1-benzyl-4-(isocyanomethyl)-4-phenylpiperidine has a molecular weight of 290.41 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(isocyanomethyl)-4-phenylpiperidine is sourced from PubChem (CID 5115779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).