(4-butoxyphenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride

C18H29ClN2O2 — CID 119543778

IUPAC(4-butoxyphenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
SMILESCCCCOc1ccc(C(=O)N2CCC(CNC)CC2)cc1.Cl
InChIInChI=1S/C18H28N2O2.ClH/c1-3-4-13-22-17-7-5-16(6-8-17)18(21)20-11-9-15(10-12-20)14-19-2;/h5-8,15,19H,3-4,9-14H2,1-2H3;1H
InChIKeySDTANDJBRFRONU-UHFFFAOYSA-N
MW340.90 g/mol
LogP3.36
Rot. Bonds7

About (4-butoxyphenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride

(4-butoxyphenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride (PubChem CID 119543778) has the molecular formula C18H29ClN2O2 and a molecular weight of 340.90 g/mol. Its IUPAC name is (4-butoxyphenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(4-butoxyphenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
PubChem CID119543778
Molecular FormulaC18H29ClN2O2
Molecular Weight340.90 g/mol
Exact Mass340.19
IUPAC Name(4-butoxyphenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
SMILESCCCCOc1ccc(C(=O)N2CCC(CNC)CC2)cc1.Cl
InChIInChI=1S/C18H28N2O2.ClH/c1-3-4-13-22-17-7-5-16(6-8-17)18(21)20-11-9-15(10-12-20)14-19-2;/h5-8,15,19H,3-4,9-14H2,1-2H3;1H
InChIKeySDTANDJBRFRONU-UHFFFAOYSA-N
XLogP3.36
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.90
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(methylaminomethyl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone;hydrochloride
CID 119546206
(4-ethoxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 55168284
[4-(methylaminomethyl)piperidin-1-yl]-(4-propylphenyl)methanone;hydrochloride
CID 119546057
(4-aminopiperidin-1-yl)-(4-pentoxyphenyl)methanone
CID 92922661
[3-(methylaminomethyl)pyrrolidin-1-yl]-[4-(3-methylbutoxy)phenyl]methanone
CID 119540673
(4-butoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81486913
(4-iodophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119542556
(4-butoxyphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone
CID 63395660
[4-(difluoromethoxy)phenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63251080
[4-(methylaminomethyl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 119545556
[4-(methylaminomethyl)piperidin-1-yl]-phenylmethanone
CID 22983162
[3-(aminomethyl)pyrrolidin-1-yl]-(4-pentoxyphenyl)methanone
CID 119486348

Frequently Asked Questions

What is the IUPAC name of (4-butoxyphenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The IUPAC name of (4-butoxyphenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride (CID 119543778) is (4-butoxyphenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for (4-butoxyphenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The canonical SMILES for (4-butoxyphenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride is CCCCOc1ccc(C(=O)N2CCC(CNC)CC2)cc1.Cl.
What is the InChIKey of (4-butoxyphenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The InChIKey is SDTANDJBRFRONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2.ClH/c1-3-4-13-22-17-7-5-16(6-8-17)18(21)20-11-9-15(10-12-20)14-19-2;/h5-8,15,19H,3-4,9-14H2,1-2H3;1H.
What are the key properties of (4-butoxyphenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
(4-butoxyphenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride has a molecular weight of 340.90 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxyphenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119543778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).