N-benzyl-1-[(2-hydroxyphenyl)methyl]-N-(2-phenylethyl)piperidin-1-ium-4-carboxamide

C28H33N2O2+ — CID 7299697

IUPACN-benzyl-1-[(2-hydroxyphenyl)methyl]-N-(2-phenylethyl)piperidin-1-ium-4-carboxamide
SMILESO=C(C1CC[NH+](Cc2ccccc2O)CC1)N(CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H32N2O2/c31-27-14-8-7-13-26(27)22-29-18-16-25(17-19-29)28(32)30(21-24-11-5-2-6-12-24)20-15-23-9-3-1-4-10-23/h1-14,25,31H,15-22H2/p+1
InChIKeyVOICOZXGZMWXBM-UHFFFAOYSA-O
MW429.58 g/mol
LogP3.46
Rot. Bonds8

About N-benzyl-1-[(2-hydroxyphenyl)methyl]-N-(2-phenylethyl)piperidin-1-ium-4-carboxamide

N-benzyl-1-[(2-hydroxyphenyl)methyl]-N-(2-phenylethyl)piperidin-1-ium-4-carboxamide (PubChem CID 7299697) has the molecular formula C28H33N2O2+ and a molecular weight of 429.58 g/mol. Its IUPAC name is N-benzyl-1-[(2-hydroxyphenyl)methyl]-N-(2-phenylethyl)piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[(2-hydroxyphenyl)methyl]-N-(2-phenylethyl)piperidin-1-ium-4-carboxamide
PubChem CID7299697
Molecular FormulaC28H33N2O2+
Molecular Weight429.58 g/mol
Exact Mass429.25
IUPAC NameN-benzyl-1-[(2-hydroxyphenyl)methyl]-N-(2-phenylethyl)piperidin-1-ium-4-carboxamide
SMILESO=C(C1CC[NH+](Cc2ccccc2O)CC1)N(CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H32N2O2/c31-27-14-8-7-13-26(27)22-29-18-16-25(17-19-29)28(32)30(21-24-11-5-2-6-12-24)20-15-23-9-3-1-4-10-23/h1-14,25,31H,15-22H2/p+1
InChIKeyVOICOZXGZMWXBM-UHFFFAOYSA-O
XLogP3.46
TPSA44.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.58
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-1-[(2-hydroxyphenyl)methyl]-N-methylpiperidin-1-ium-4-carboxamide
CID 6944696
N-benzyl-1-[(2-chlorophenyl)methyl]-N-ethylpiperidin-1-ium-4-carboxamide
CID 7334890
1-[(2-hydroxyphenyl)methyl]-N-(2-phenylethyl)piperidin-1-ium-4-carboxamide
CID 7317441
N-benzyl-N-(2-phenylethyl)cyclohex-3-ene-1-carboxamide
CID 112791258
2-[benzyl-[1-[(4-ethylphenyl)methyl]piperidin-1-ium-4-carbonyl]amino]ethyl-dimethylazanium
CID 7317511
3-amino-N-benzyl-N-(2-phenylethyl)cyclopentane-1-carboxamide
CID 119675945
N-benzyl-1-(cyclohexylmethyl)-N-(2-hydroxyethyl)piperidin-1-ium-4-carboxamide
CID 6964229
N-(2-phenylethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]cyclohexanecarboxamide
CID 42698365
2-[cyclobutanecarbonyl(2-phenylethyl)amino]acetic acid
CID 119347597
N-benzyl-N-[2-(dimethylamino)ethyl]cyclopropanecarboxamide
CID 60666282
trans-(1R,3R)-N-benzyl-3-methyl-4-oxo-N-(2-phenylethyl)cyclohexane-1-carboxamide
CID 97248670
N,N-dibenzylcyclohexanecarboxamide
CID 1371794

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[(2-hydroxyphenyl)methyl]-N-(2-phenylethyl)piperidin-1-ium-4-carboxamide?
The IUPAC name of N-benzyl-1-[(2-hydroxyphenyl)methyl]-N-(2-phenylethyl)piperidin-1-ium-4-carboxamide (CID 7299697) is N-benzyl-1-[(2-hydroxyphenyl)methyl]-N-(2-phenylethyl)piperidin-1-ium-4-carboxamide.
What is the SMILES notation for N-benzyl-1-[(2-hydroxyphenyl)methyl]-N-(2-phenylethyl)piperidin-1-ium-4-carboxamide?
The canonical SMILES for N-benzyl-1-[(2-hydroxyphenyl)methyl]-N-(2-phenylethyl)piperidin-1-ium-4-carboxamide is O=C(C1CC[NH+](Cc2ccccc2O)CC1)N(CCc1ccccc1)Cc1ccccc1.
What is the InChIKey of N-benzyl-1-[(2-hydroxyphenyl)methyl]-N-(2-phenylethyl)piperidin-1-ium-4-carboxamide?
The InChIKey is VOICOZXGZMWXBM-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H32N2O2/c31-27-14-8-7-13-26(27)22-29-18-16-25(17-19-29)28(32)30(21-24-11-5-2-6-12-24)20-15-23-9-3-1-4-10-23/h1-14,25,31H,15-22H2/p+1.
What are the key properties of N-benzyl-1-[(2-hydroxyphenyl)methyl]-N-(2-phenylethyl)piperidin-1-ium-4-carboxamide?
N-benzyl-1-[(2-hydroxyphenyl)methyl]-N-(2-phenylethyl)piperidin-1-ium-4-carboxamide has a molecular weight of 429.58 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[(2-hydroxyphenyl)methyl]-N-(2-phenylethyl)piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 7299697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).