(1-methylpiperidin-4-yl) 4-(butylamino)-2-hydroxybenzoate;hydrochloride

C17H27ClN2O3 — CID 3060786

IUPAC(1-methylpiperidin-4-yl) 4-(butylamino)-2-hydroxybenzoate;hydrochloride
SMILESCCCCNc1ccc(C(=O)OC2CCN(C)CC2)c(O)c1.Cl
InChIInChI=1S/C17H26N2O3.ClH/c1-3-4-9-18-13-5-6-15(16(20)12-13)17(21)22-14-7-10-19(2)11-8-14;/h5-6,12,14,18,20H,3-4,7-11H2,1-2H3;1H
InChIKeyXLHQJEBMEPDAGP-UHFFFAOYSA-N
MW342.87 g/mol
LogP3.28
Rot. Bonds6

About (1-methylpiperidin-4-yl) 4-(butylamino)-2-hydroxybenzoate;hydrochloride

(1-methylpiperidin-4-yl) 4-(butylamino)-2-hydroxybenzoate;hydrochloride (PubChem CID 3060786) has the molecular formula C17H27ClN2O3 and a molecular weight of 342.87 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl) 4-(butylamino)-2-hydroxybenzoate;hydrochloride.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl) 4-(butylamino)-2-hydroxybenzoate;hydrochloride
PubChem CID3060786
Molecular FormulaC17H27ClN2O3
Molecular Weight342.87 g/mol
Exact Mass342.17
IUPAC Name(1-methylpiperidin-4-yl) 4-(butylamino)-2-hydroxybenzoate;hydrochloride
SMILESCCCCNc1ccc(C(=O)OC2CCN(C)CC2)c(O)c1.Cl
InChIInChI=1S/C17H26N2O3.ClH/c1-3-4-9-18-13-5-6-15(16(20)12-13)17(21)22-14-7-10-19(2)11-8-14;/h5-6,12,14,18,20H,3-4,7-11H2,1-2H3;1H
InChIKeyXLHQJEBMEPDAGP-UHFFFAOYSA-N
XLogP3.28
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.87
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(dimethylamino)cyclohexyl] 4-(butylamino)-2-hydroxybenzoate;hydron;chloride
CID 50986773
4-(dodecylamino)-2-hydroxybenzoic acid
CID 150878020
4-(butylamino)-2-hydroxybenzoic acid;sulfuric acid
CID 68720617
(1-methylpiperidin-4-yl) 4-[(6-ethoxy-6-oxohexyl)amino]benzoate
CID 21163306
1-[5-(butylamino)-2-hydroxyphenyl]ethanone
CID 53407143
bis(1-methylpiperidin-4-yl) carbonate;hydrochloride
CID 175100790
CID 70563593
CID 70563593
2-fluoro-4-(hexylamino)benzoic acid
CID 115485484
disodium;4-(dodecylamino)phthalate
CID 70562640
(1-methylpiperidin-4-yl) N-(4-fluorophenyl)carbamate
CID 5112796
disodium;hydride;4-(octadecylamino)phthalic acid
CID 173436472
(1-methylpiperidin-4-yl) 3-fluorobenzoate;hydrochloride
CID 2942243

Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl) 4-(butylamino)-2-hydroxybenzoate;hydrochloride?
The IUPAC name of (1-methylpiperidin-4-yl) 4-(butylamino)-2-hydroxybenzoate;hydrochloride (CID 3060786) is (1-methylpiperidin-4-yl) 4-(butylamino)-2-hydroxybenzoate;hydrochloride.
What is the SMILES notation for (1-methylpiperidin-4-yl) 4-(butylamino)-2-hydroxybenzoate;hydrochloride?
The canonical SMILES for (1-methylpiperidin-4-yl) 4-(butylamino)-2-hydroxybenzoate;hydrochloride is CCCCNc1ccc(C(=O)OC2CCN(C)CC2)c(O)c1.Cl.
What is the InChIKey of (1-methylpiperidin-4-yl) 4-(butylamino)-2-hydroxybenzoate;hydrochloride?
The InChIKey is XLHQJEBMEPDAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3.ClH/c1-3-4-9-18-13-5-6-15(16(20)12-13)17(21)22-14-7-10-19(2)11-8-14;/h5-6,12,14,18,20H,3-4,7-11H2,1-2H3;1H.
What are the key properties of (1-methylpiperidin-4-yl) 4-(butylamino)-2-hydroxybenzoate;hydrochloride?
(1-methylpiperidin-4-yl) 4-(butylamino)-2-hydroxybenzoate;hydrochloride has a molecular weight of 342.87 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl) 4-(butylamino)-2-hydroxybenzoate;hydrochloride is sourced from PubChem (CID 3060786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).