[5-amino-7-[4-(4-methoxyphenyl)piperidin-1-yl]-5-methylheptyl]boronic acid

C20H35BN2O3 — CID 145219519

IUPAC[5-amino-7-[4-(4-methoxyphenyl)piperidin-1-yl]-5-methylheptyl]boronic acid
SMILESCOc1ccc(C2CCN(CCC(C)(N)CCCCB(O)O)CC2)cc1
InChIInChI=1S/C20H35BN2O3/c1-20(22,11-3-4-13-21(24)25)12-16-23-14-9-18(10-15-23)17-5-7-19(26-2)8-6-17/h5-8,18,24-25H,3-4,9-16,22H2,1-2H3
InChIKeyVZTCMYQWNYHOKW-UHFFFAOYSA-N
MW362.32 g/mol
LogP2.63
Rot. Bonds10

About [5-amino-7-[4-(4-methoxyphenyl)piperidin-1-yl]-5-methylheptyl]boronic acid

[5-amino-7-[4-(4-methoxyphenyl)piperidin-1-yl]-5-methylheptyl]boronic acid (PubChem CID 145219519) has the molecular formula C20H35BN2O3 and a molecular weight of 362.32 g/mol. Its IUPAC name is [5-amino-7-[4-(4-methoxyphenyl)piperidin-1-yl]-5-methylheptyl]boronic acid.

Molecular Properties

Compound Name[5-amino-7-[4-(4-methoxyphenyl)piperidin-1-yl]-5-methylheptyl]boronic acid
PubChem CID145219519
Molecular FormulaC20H35BN2O3
Molecular Weight362.32 g/mol
Exact Mass362.27
IUPAC Name[5-amino-7-[4-(4-methoxyphenyl)piperidin-1-yl]-5-methylheptyl]boronic acid
SMILESCOc1ccc(C2CCN(CCC(C)(N)CCCCB(O)O)CC2)cc1
InChIInChI=1S/C20H35BN2O3/c1-20(22,11-3-4-13-21(24)25)12-16-23-14-9-18(10-15-23)17-5-7-19(26-2)8-6-17/h5-8,18,24-25H,3-4,9-16,22H2,1-2H3
InChIKeyVZTCMYQWNYHOKW-UHFFFAOYSA-N
XLogP2.63
TPSA78.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.32
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

3-[4-(4-methoxyphenyl)piperidin-1-yl]propan-1-amine
CID 94689546
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CID 54235113
5-[4-(4-methoxyphenyl)piperidin-1-yl]pentanenitrile
CID 71985476
1-tert-butyl-4-(4-methoxyphenyl)piperidine
CID 58245809
(2R)-4-[2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]-2-methylmorpholine
CID 124737887
2-[4-(4-methoxyphenyl)piperidin-1-yl]-1-(1-methylpiperidin-4-yl)ethanol
CID 143576498
N-carbamoyl-4-[3-(4-methoxyphenyl)pyrrolidin-1-yl]butanamide
CID 122132528
4-[1-[2-(4-methoxyphenoxy)ethyl]piperidin-4-yl]pyridine
CID 50950194
4-(4-butoxyphenyl)-1-propylpiperidine
CID 57387305
4-[2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]-1,4-benzoxazine
CID 142698769
1-ethyl-4-[2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]-3,4-dihydro-2H-quinoline
CID 18986558
2-[4-(4-methoxyphenyl)piperidin-1-yl]-N-prop-2-enylacetamide
CID 16667986

Frequently Asked Questions

What is the IUPAC name of [5-amino-7-[4-(4-methoxyphenyl)piperidin-1-yl]-5-methylheptyl]boronic acid?
The IUPAC name of [5-amino-7-[4-(4-methoxyphenyl)piperidin-1-yl]-5-methylheptyl]boronic acid (CID 145219519) is [5-amino-7-[4-(4-methoxyphenyl)piperidin-1-yl]-5-methylheptyl]boronic acid.
What is the SMILES notation for [5-amino-7-[4-(4-methoxyphenyl)piperidin-1-yl]-5-methylheptyl]boronic acid?
The canonical SMILES for [5-amino-7-[4-(4-methoxyphenyl)piperidin-1-yl]-5-methylheptyl]boronic acid is COc1ccc(C2CCN(CCC(C)(N)CCCCB(O)O)CC2)cc1.
What is the InChIKey of [5-amino-7-[4-(4-methoxyphenyl)piperidin-1-yl]-5-methylheptyl]boronic acid?
The InChIKey is VZTCMYQWNYHOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35BN2O3/c1-20(22,11-3-4-13-21(24)25)12-16-23-14-9-18(10-15-23)17-5-7-19(26-2)8-6-17/h5-8,18,24-25H,3-4,9-16,22H2,1-2H3.
What are the key properties of [5-amino-7-[4-(4-methoxyphenyl)piperidin-1-yl]-5-methylheptyl]boronic acid?
[5-amino-7-[4-(4-methoxyphenyl)piperidin-1-yl]-5-methylheptyl]boronic acid has a molecular weight of 362.32 g/mol, XLogP of 2.63, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-7-[4-(4-methoxyphenyl)piperidin-1-yl]-5-methylheptyl]boronic acid is sourced from PubChem (CID 145219519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).