4-(azidomethyl)-1-[(4-phenoxy-3-propan-2-ylphenyl)methyl]piperidine

C22H28N4O — CID 162435592

IUPAC4-(azidomethyl)-1-[(4-phenoxy-3-propan-2-ylphenyl)methyl]piperidine
SMILESCC(C)c1cc(CN2CCC(CN=[N+]=[N-])CC2)ccc1Oc1ccccc1
InChIInChI=1S/C22H28N4O/c1-17(2)21-14-19(8-9-22(21)27-20-6-4-3-5-7-20)16-26-12-10-18(11-13-26)15-24-25-23/h3-9,14,17-18H,10-13,15-16H2,1-2H3
InChIKeyZLJNBHWCIITDDU-UHFFFAOYSA-N
MW364.49 g/mol
LogP6.12
Rot. Bonds7

About 4-(azidomethyl)-1-[(4-phenoxy-3-propan-2-ylphenyl)methyl]piperidine

4-(azidomethyl)-1-[(4-phenoxy-3-propan-2-ylphenyl)methyl]piperidine (PubChem CID 162435592) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is 4-(azidomethyl)-1-[(4-phenoxy-3-propan-2-ylphenyl)methyl]piperidine.

Molecular Properties

Compound Name4-(azidomethyl)-1-[(4-phenoxy-3-propan-2-ylphenyl)methyl]piperidine
PubChem CID162435592
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name4-(azidomethyl)-1-[(4-phenoxy-3-propan-2-ylphenyl)methyl]piperidine
SMILESCC(C)c1cc(CN2CCC(CN=[N+]=[N-])CC2)ccc1Oc1ccccc1
InChIInChI=1S/C22H28N4O/c1-17(2)21-14-19(8-9-22(21)27-20-6-4-3-5-7-20)16-26-12-10-18(11-13-26)15-24-25-23/h3-9,14,17-18H,10-13,15-16H2,1-2H3
InChIKeyZLJNBHWCIITDDU-UHFFFAOYSA-N
XLogP6.12
TPSA61.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.49
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

4-(azidomethyl)-1-[[3-chloro-4-(3-methylbutoxy)phenyl]methyl]piperidine
CID 162435490
1-benzyl-4-(phenoxymethyl)piperidine
CID 18919890
4-benzyl-1-[(3,4-dimethoxyphenyl)methyl]piperidine
CID 765092
1-[[4-(2-methylphenoxy)phenyl]methyl]piperidin-4-amine
CID 39288925
4-[(4-benzylpiperidin-1-yl)methyl]-2-ethoxyphenol
CID 3441291
1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-amine
CID 59681853
1-benzyl-4-[(3-phenoxyphenyl)methyl]piperazine
CID 1376909
4-benzyl-1-[(4-methylphenyl)methyl]piperidine
CID 3498504
1-[(4-phenoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3912866
5-[(4-benzylpiperidin-1-yl)methyl]-2-methoxyaniline
CID 39448734
1-(2-methylpropyl)-4-[(3-phenoxyphenyl)methyl]piperazine
CID 175322181
4-benzyl-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidine
CID 1376263

Frequently Asked Questions

What is the IUPAC name of 4-(azidomethyl)-1-[(4-phenoxy-3-propan-2-ylphenyl)methyl]piperidine?
The IUPAC name of 4-(azidomethyl)-1-[(4-phenoxy-3-propan-2-ylphenyl)methyl]piperidine (CID 162435592) is 4-(azidomethyl)-1-[(4-phenoxy-3-propan-2-ylphenyl)methyl]piperidine.
What is the SMILES notation for 4-(azidomethyl)-1-[(4-phenoxy-3-propan-2-ylphenyl)methyl]piperidine?
The canonical SMILES for 4-(azidomethyl)-1-[(4-phenoxy-3-propan-2-ylphenyl)methyl]piperidine is CC(C)c1cc(CN2CCC(CN=[N+]=[N-])CC2)ccc1Oc1ccccc1.
What is the InChIKey of 4-(azidomethyl)-1-[(4-phenoxy-3-propan-2-ylphenyl)methyl]piperidine?
The InChIKey is ZLJNBHWCIITDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O/c1-17(2)21-14-19(8-9-22(21)27-20-6-4-3-5-7-20)16-26-12-10-18(11-13-26)15-24-25-23/h3-9,14,17-18H,10-13,15-16H2,1-2H3.
What are the key properties of 4-(azidomethyl)-1-[(4-phenoxy-3-propan-2-ylphenyl)methyl]piperidine?
4-(azidomethyl)-1-[(4-phenoxy-3-propan-2-ylphenyl)methyl]piperidine has a molecular weight of 364.49 g/mol, XLogP of 6.12, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azidomethyl)-1-[(4-phenoxy-3-propan-2-ylphenyl)methyl]piperidine is sourced from PubChem (CID 162435592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).