1-[(2-hydroxy-3-methoxyphenyl)methyl]-N-(3-methylbutyl)piperidin-1-ium-4-carboxamide

C19H31N2O3+ — CID 6944701

IUPAC1-[(2-hydroxy-3-methoxyphenyl)methyl]-N-(3-methylbutyl)piperidin-1-ium-4-carboxamide
SMILESCOc1cccc(C[NH+]2CCC(C(=O)NCCC(C)C)CC2)c1O
InChIInChI=1S/C19H30N2O3/c1-14(2)7-10-20-19(23)15-8-11-21(12-9-15)13-16-5-4-6-17(24-3)18(16)22/h4-6,14-15,22H,7-13H2,1-3H3,(H,20,23)/p+1
InChIKeyPLBRFONESMBHTD-UHFFFAOYSA-O
MW335.47 g/mol
LogP1.36
Rot. Bonds7

About 1-[(2-hydroxy-3-methoxyphenyl)methyl]-N-(3-methylbutyl)piperidin-1-ium-4-carboxamide

1-[(2-hydroxy-3-methoxyphenyl)methyl]-N-(3-methylbutyl)piperidin-1-ium-4-carboxamide (PubChem CID 6944701) has the molecular formula C19H31N2O3+ and a molecular weight of 335.47 g/mol. Its IUPAC name is 1-[(2-hydroxy-3-methoxyphenyl)methyl]-N-(3-methylbutyl)piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[(2-hydroxy-3-methoxyphenyl)methyl]-N-(3-methylbutyl)piperidin-1-ium-4-carboxamide
PubChem CID6944701
Molecular FormulaC19H31N2O3+
Molecular Weight335.47 g/mol
Exact Mass335.23
IUPAC Name1-[(2-hydroxy-3-methoxyphenyl)methyl]-N-(3-methylbutyl)piperidin-1-ium-4-carboxamide
SMILESCOc1cccc(C[NH+]2CCC(C(=O)NCCC(C)C)CC2)c1O
InChIInChI=1S/C19H30N2O3/c1-14(2)7-10-20-19(23)15-8-11-21(12-9-15)13-16-5-4-6-17(24-3)18(16)22/h4-6,14-15,22H,7-13H2,1-3H3,(H,20,23)/p+1
InChIKeyPLBRFONESMBHTD-UHFFFAOYSA-O
XLogP1.36
TPSA63.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-[(2,3-dimethoxyphenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)piperidin-1-ium-4-carboxamide
CID 6966263
1-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)piperidin-1-ium-4-carboxamide
CID 7334869
1-[2-(2-methoxyphenyl)ethyl]-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide
CID 113184412
1-[(2-hydroxyphenyl)methyl]-N-(2-phenylethyl)piperidin-1-ium-4-carboxamide
CID 7317441
1-N-(3-methylbutyl)-4-N-(2-propan-2-yloxyphenyl)cyclohexane-1,4-dicarboxamide
CID 109149770
diethyl-[2-[[1-[(2-hydroxyphenyl)methyl]piperidin-1-ium-4-carbonyl]amino]ethyl]azanium
CID 7334839
methyl N-[2-(2-hydroxy-3-methoxyphenyl)ethyl]carbamate
CID 15659643
1-(cyclopropanecarbonyl)-4-(2-methoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 42829641
N-[2-(2-methoxyphenyl)ethyl]-N'-(3-methylbutyl)oxamide
CID 44996012
2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-methylbutylcarbamoyl)acetamide
CID 9436319
N-tert-butyl-1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 795625
1-N-(3-methylbutyl)-4-N-[(4-methylphenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109148148

Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxy-3-methoxyphenyl)methyl]-N-(3-methylbutyl)piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[(2-hydroxy-3-methoxyphenyl)methyl]-N-(3-methylbutyl)piperidin-1-ium-4-carboxamide (CID 6944701) is 1-[(2-hydroxy-3-methoxyphenyl)methyl]-N-(3-methylbutyl)piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[(2-hydroxy-3-methoxyphenyl)methyl]-N-(3-methylbutyl)piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[(2-hydroxy-3-methoxyphenyl)methyl]-N-(3-methylbutyl)piperidin-1-ium-4-carboxamide is COc1cccc(C[NH+]2CCC(C(=O)NCCC(C)C)CC2)c1O.
What is the InChIKey of 1-[(2-hydroxy-3-methoxyphenyl)methyl]-N-(3-methylbutyl)piperidin-1-ium-4-carboxamide?
The InChIKey is PLBRFONESMBHTD-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H30N2O3/c1-14(2)7-10-20-19(23)15-8-11-21(12-9-15)13-16-5-4-6-17(24-3)18(16)22/h4-6,14-15,22H,7-13H2,1-3H3,(H,20,23)/p+1.
What are the key properties of 1-[(2-hydroxy-3-methoxyphenyl)methyl]-N-(3-methylbutyl)piperidin-1-ium-4-carboxamide?
1-[(2-hydroxy-3-methoxyphenyl)methyl]-N-(3-methylbutyl)piperidin-1-ium-4-carboxamide has a molecular weight of 335.47 g/mol, XLogP of 1.36, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxy-3-methoxyphenyl)methyl]-N-(3-methylbutyl)piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 6944701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).