4-(azidomethyl)-1-[[3-chloro-4-(3-methylbutoxy)phenyl]methyl]piperidine

C18H27ClN4O — CID 162435490

IUPAC4-(azidomethyl)-1-[[3-chloro-4-(3-methylbutoxy)phenyl]methyl]piperidine
SMILESCC(C)CCOc1ccc(CN2CCC(CN=[N+]=[N-])CC2)cc1Cl
InChIInChI=1S/C18H27ClN4O/c1-14(2)7-10-24-18-4-3-16(11-17(18)19)13-23-8-5-15(6-9-23)12-21-22-20/h3-4,11,14-15H,5-10,12-13H2,1-2H3
InChIKeyRUNSNXZTPIULBN-UHFFFAOYSA-N
MW350.89 g/mol
LogP5.29
Rot. Bonds8

About 4-(azidomethyl)-1-[[3-chloro-4-(3-methylbutoxy)phenyl]methyl]piperidine

4-(azidomethyl)-1-[[3-chloro-4-(3-methylbutoxy)phenyl]methyl]piperidine (PubChem CID 162435490) has the molecular formula C18H27ClN4O and a molecular weight of 350.89 g/mol. Its IUPAC name is 4-(azidomethyl)-1-[[3-chloro-4-(3-methylbutoxy)phenyl]methyl]piperidine.

Molecular Properties

Compound Name4-(azidomethyl)-1-[[3-chloro-4-(3-methylbutoxy)phenyl]methyl]piperidine
PubChem CID162435490
Molecular FormulaC18H27ClN4O
Molecular Weight350.89 g/mol
Exact Mass350.19
IUPAC Name4-(azidomethyl)-1-[[3-chloro-4-(3-methylbutoxy)phenyl]methyl]piperidine
SMILESCC(C)CCOc1ccc(CN2CCC(CN=[N+]=[N-])CC2)cc1Cl
InChIInChI=1S/C18H27ClN4O/c1-14(2)7-10-24-18-4-3-16(11-17(18)19)13-23-8-5-15(6-9-23)12-21-22-20/h3-4,11,14-15H,5-10,12-13H2,1-2H3
InChIKeyRUNSNXZTPIULBN-UHFFFAOYSA-N
XLogP5.29
TPSA61.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.89
LogP ≤ 55.29
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-[(4-phenoxy-3-propan-2-ylphenyl)methyl]piperidine
CID 162435592
[1-[[3-chloro-4-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]methanamine
CID 166940750
1-[1-[(3-chloro-4-ethoxyphenyl)methyl]pyrrolidin-3-yl]piperidine
CID 77095203
(3R,4R)-4-(azepan-1-yl)-1-[(3-chloro-4-ethoxyphenyl)methyl]piperidin-3-ol
CID 25454792
[3-chloro-4-(4-methylpentoxy)phenyl]methanol
CID 83159020
1-[(3,4-dichlorophenyl)methyl]-4-propylpiperidine
CID 144996291
1-[[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-methylpyrrolidin-3-amine
CID 120909283
1-[(3,4-dichlorophenyl)methyl]-4-methylpiperidine
CID 22197662
(3S,4S)-1-[(3-chloro-4-propoxyphenyl)methyl]-4-morpholin-4-ylpyrrolidin-3-ol
CID 77083327
1-[(3-chloro-4-ethoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane
CID 77091713
2-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-4-yl]ethanamine
CID 106817832
2-chloro-4-[[4-(ethylaminomethyl)piperidin-1-yl]methyl]phenol
CID 80550899

Frequently Asked Questions

What is the IUPAC name of 4-(azidomethyl)-1-[[3-chloro-4-(3-methylbutoxy)phenyl]methyl]piperidine?
The IUPAC name of 4-(azidomethyl)-1-[[3-chloro-4-(3-methylbutoxy)phenyl]methyl]piperidine (CID 162435490) is 4-(azidomethyl)-1-[[3-chloro-4-(3-methylbutoxy)phenyl]methyl]piperidine.
What is the SMILES notation for 4-(azidomethyl)-1-[[3-chloro-4-(3-methylbutoxy)phenyl]methyl]piperidine?
The canonical SMILES for 4-(azidomethyl)-1-[[3-chloro-4-(3-methylbutoxy)phenyl]methyl]piperidine is CC(C)CCOc1ccc(CN2CCC(CN=[N+]=[N-])CC2)cc1Cl.
What is the InChIKey of 4-(azidomethyl)-1-[[3-chloro-4-(3-methylbutoxy)phenyl]methyl]piperidine?
The InChIKey is RUNSNXZTPIULBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN4O/c1-14(2)7-10-24-18-4-3-16(11-17(18)19)13-23-8-5-15(6-9-23)12-21-22-20/h3-4,11,14-15H,5-10,12-13H2,1-2H3.
What are the key properties of 4-(azidomethyl)-1-[[3-chloro-4-(3-methylbutoxy)phenyl]methyl]piperidine?
4-(azidomethyl)-1-[[3-chloro-4-(3-methylbutoxy)phenyl]methyl]piperidine has a molecular weight of 350.89 g/mol, XLogP of 5.29, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azidomethyl)-1-[[3-chloro-4-(3-methylbutoxy)phenyl]methyl]piperidine is sourced from PubChem (CID 162435490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).