[5-amino-5-[1-[2-(2,4-dichlorophenyl)ethyl]piperidin-4-yl]pentyl]boronic acid;carbon dioxide

C19H29BCl2N2O4 — CID 162223966

IUPAC[5-amino-5-[1-[2-(2,4-dichlorophenyl)ethyl]piperidin-4-yl]pentyl]boronic acid;carbon dioxide
SMILESNC(CCCCB(O)O)C1CCN(CCc2ccc(Cl)cc2Cl)CC1.O=C=O
InChIInChI=1S/C18H29BCl2N2O2.CO2/c20-16-5-4-14(17(21)13-16)6-10-23-11-7-15(8-12-23)18(22)3-1-2-9-19(24)25;2-1-3/h4-5,13,15,18,24-25H,1-3,6-12,22H2;
InChIKeyZUMSWSXBZWJYBB-UHFFFAOYSA-N
MW431.17 g/mol
LogP2.63
Rot. Bonds9

About [5-amino-5-[1-[2-(2,4-dichlorophenyl)ethyl]piperidin-4-yl]pentyl]boronic acid;carbon dioxide

[5-amino-5-[1-[2-(2,4-dichlorophenyl)ethyl]piperidin-4-yl]pentyl]boronic acid;carbon dioxide (PubChem CID 162223966) has the molecular formula C19H29BCl2N2O4 and a molecular weight of 431.17 g/mol. Its IUPAC name is [5-amino-5-[1-[2-(2,4-dichlorophenyl)ethyl]piperidin-4-yl]pentyl]boronic acid;carbon dioxide.

Molecular Properties

Compound Name[5-amino-5-[1-[2-(2,4-dichlorophenyl)ethyl]piperidin-4-yl]pentyl]boronic acid;carbon dioxide
PubChem CID162223966
Molecular FormulaC19H29BCl2N2O4
Molecular Weight431.17 g/mol
Exact Mass430.16
IUPAC Name[5-amino-5-[1-[2-(2,4-dichlorophenyl)ethyl]piperidin-4-yl]pentyl]boronic acid;carbon dioxide
SMILESNC(CCCCB(O)O)C1CCN(CCc2ccc(Cl)cc2Cl)CC1.O=C=O
InChIInChI=1S/C18H29BCl2N2O2.CO2/c20-16-5-4-14(17(21)13-16)6-10-23-11-7-15(8-12-23)18(22)3-1-2-9-19(24)25;2-1-3/h4-5,13,15,18,24-25H,1-3,6-12,22H2;
InChIKeyZUMSWSXBZWJYBB-UHFFFAOYSA-N
XLogP2.63
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.17
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

2-amino-6-borono-2-[1-[2-(2,4-dichlorophenyl)ethyl]piperidin-4-yl]hexanoic acid
CID 66833558
1-[4-[2-(2,4-dichlorophenyl)ethyl]piperazin-1-yl]-2-methylpropan-1-one
CID 113075198
ethyl 4-[2-(2,4-dichlorophenyl)ethyl]piperazine-1-carboxylate
CID 113075233
[5-amino-8-[2-(2,4-dichlorophenyl)ethylamino]octyl]boronic acid;(5-amino-8-piperidin-1-yloctyl)boronic acid;(5-amino-7-pyrrolidin-2-ylheptyl)boronic acid;6-borono-2-[2-(4-chlorophenyl)ethyl]hexanoic acid;6-borono-2-ethylhexanoic acid;pentakis(carbon dioxide);[5-(methylamino)-8-piperidin-1-yloctyl]boronic acid;[5-(methylamino)-7-pyrrolidin-2-ylheptyl]boronic acid
CID 158149804
1-cyclopropyl-2-(2,4-dichlorophenyl)ethanamine
CID 62602404
1-[1-[2-(2,4-dichlorophenyl)ethyl]pyrrolidin-3-yl]-N-methylmethanamine
CID 55081380
[5-amino-5-[1-[(2,4-dichlorophenyl)methyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride
CID 171057986
1-[2-(2,4-dichlorophenyl)ethyl]-3-propyl-1,4-diazepane
CID 64944956
3-cyclopropyl-1-[2-(2,4-dichlorophenyl)ethyl]piperazine
CID 64926673
1-[2-(2,4-dichlorophenyl)ethyl]-5-methyl-1,3-diazinane-2,4-dione
CID 79777156
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(2,4-dichlorophenyl)ethanone;hydrochloride
CID 119516648
4-[2-(2,4-dichlorophenyl)ethyl]-N-phenylpiperazine-1-carboxamide
CID 113075230

Frequently Asked Questions

What is the IUPAC name of [5-amino-5-[1-[2-(2,4-dichlorophenyl)ethyl]piperidin-4-yl]pentyl]boronic acid;carbon dioxide?
The IUPAC name of [5-amino-5-[1-[2-(2,4-dichlorophenyl)ethyl]piperidin-4-yl]pentyl]boronic acid;carbon dioxide (CID 162223966) is [5-amino-5-[1-[2-(2,4-dichlorophenyl)ethyl]piperidin-4-yl]pentyl]boronic acid;carbon dioxide.
What is the SMILES notation for [5-amino-5-[1-[2-(2,4-dichlorophenyl)ethyl]piperidin-4-yl]pentyl]boronic acid;carbon dioxide?
The canonical SMILES for [5-amino-5-[1-[2-(2,4-dichlorophenyl)ethyl]piperidin-4-yl]pentyl]boronic acid;carbon dioxide is NC(CCCCB(O)O)C1CCN(CCc2ccc(Cl)cc2Cl)CC1.O=C=O.
What is the InChIKey of [5-amino-5-[1-[2-(2,4-dichlorophenyl)ethyl]piperidin-4-yl]pentyl]boronic acid;carbon dioxide?
The InChIKey is ZUMSWSXBZWJYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BCl2N2O2.CO2/c20-16-5-4-14(17(21)13-16)6-10-23-11-7-15(8-12-23)18(22)3-1-2-9-19(24)25;2-1-3/h4-5,13,15,18,24-25H,1-3,6-12,22H2;.
What are the key properties of [5-amino-5-[1-[2-(2,4-dichlorophenyl)ethyl]piperidin-4-yl]pentyl]boronic acid;carbon dioxide?
[5-amino-5-[1-[2-(2,4-dichlorophenyl)ethyl]piperidin-4-yl]pentyl]boronic acid;carbon dioxide has a molecular weight of 431.17 g/mol, XLogP of 2.63, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-5-[1-[2-(2,4-dichlorophenyl)ethyl]piperidin-4-yl]pentyl]boronic acid;carbon dioxide is sourced from PubChem (CID 162223966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).