diethyl-[2-[[1-[(2-hydroxyphenyl)methyl]piperidin-1-ium-4-carbonyl]amino]ethyl]azanium

C19H33N3O2+2 — CID 7334839

IUPACdiethyl-[2-[[1-[(2-hydroxyphenyl)methyl]piperidin-1-ium-4-carbonyl]amino]ethyl]azanium
SMILESCC[NH+](CC)CCNC(=O)C1CC[NH+](Cc2ccccc2O)CC1
InChIInChI=1S/C19H31N3O2/c1-3-21(4-2)14-11-20-19(24)16-9-12-22(13-10-16)15-17-7-5-6-8-18(17)23/h5-8,16,23H,3-4,9-15H2,1-2H3,(H,20,24)/p+2
InChIKeySDHPADVAAWPQFU-UHFFFAOYSA-P
MW335.49 g/mol
LogP-0.77
Rot. Bonds8

About diethyl-[2-[[1-[(2-hydroxyphenyl)methyl]piperidin-1-ium-4-carbonyl]amino]ethyl]azanium

diethyl-[2-[[1-[(2-hydroxyphenyl)methyl]piperidin-1-ium-4-carbonyl]amino]ethyl]azanium (PubChem CID 7334839) has the molecular formula C19H33N3O2+2 and a molecular weight of 335.49 g/mol. Its IUPAC name is diethyl-[2-[[1-[(2-hydroxyphenyl)methyl]piperidin-1-ium-4-carbonyl]amino]ethyl]azanium.

Molecular Properties

Compound Namediethyl-[2-[[1-[(2-hydroxyphenyl)methyl]piperidin-1-ium-4-carbonyl]amino]ethyl]azanium
PubChem CID7334839
Molecular FormulaC19H33N3O2+2
Molecular Weight335.49 g/mol
Exact Mass335.26
IUPAC Namediethyl-[2-[[1-[(2-hydroxyphenyl)methyl]piperidin-1-ium-4-carbonyl]amino]ethyl]azanium
SMILESCC[NH+](CC)CCNC(=O)C1CC[NH+](Cc2ccccc2O)CC1
InChIInChI=1S/C19H31N3O2/c1-3-21(4-2)14-11-20-19(24)16-9-12-22(13-10-16)15-17-7-5-6-8-18(17)23/h5-8,16,23H,3-4,9-15H2,1-2H3,(H,20,24)/p+2
InChIKeySDHPADVAAWPQFU-UHFFFAOYSA-P
XLogP-0.77
TPSA58.21 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 5-0.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze diethyl-[2-[[1-[(2-hydroxyphenyl)methyl]piperidin-1-ium-4-carbonyl]amino]ethyl]azanium with MolForge

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Related Compounds

1-[(2-hydroxyphenyl)methyl]-N-(2-phenylethyl)piperidin-1-ium-4-carboxamide
CID 7317441
1-[(2-hydroxyphenyl)methyl]-N-(2-methylpropyl)piperidin-1-ium-4-carboxamide
CID 7334866
1-[(2-hydroxyphenyl)methyl]-N-[(4-methylphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7324136
1-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)piperidin-1-ium-4-carboxamide
CID 7334869
1-[(2-fluorophenyl)methyl]-N-[(4-methylphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 6966365
[1-[(2-hydroxyphenyl)methyl]piperidin-1-ium-4-yl]-piperidin-1-ylmethanone
CID 7297487
1-[(2-hydroxy-3-methoxyphenyl)methyl]-N-(3-methylbutyl)piperidin-1-ium-4-carboxamide
CID 6944701
N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]cyclohexanecarboxamide
CID 8968845
1-acetyl-N-[2-(2-hydroxyphenyl)ethyl]piperidine-4-carboxamide
CID 110672379
N-[(2-hydroxyphenyl)methyl]cyclopentanecarboxamide
CID 110470991
N-benzyl-1-[(2-hydroxyphenyl)methyl]-N-methylpiperidin-1-ium-4-carboxamide
CID 6944696
1-[(2-ethoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 6964251

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[[1-[(2-hydroxyphenyl)methyl]piperidin-1-ium-4-carbonyl]amino]ethyl]azanium?
The IUPAC name of diethyl-[2-[[1-[(2-hydroxyphenyl)methyl]piperidin-1-ium-4-carbonyl]amino]ethyl]azanium (CID 7334839) is diethyl-[2-[[1-[(2-hydroxyphenyl)methyl]piperidin-1-ium-4-carbonyl]amino]ethyl]azanium.
What is the SMILES notation for diethyl-[2-[[1-[(2-hydroxyphenyl)methyl]piperidin-1-ium-4-carbonyl]amino]ethyl]azanium?
The canonical SMILES for diethyl-[2-[[1-[(2-hydroxyphenyl)methyl]piperidin-1-ium-4-carbonyl]amino]ethyl]azanium is CC[NH+](CC)CCNC(=O)C1CC[NH+](Cc2ccccc2O)CC1.
What is the InChIKey of diethyl-[2-[[1-[(2-hydroxyphenyl)methyl]piperidin-1-ium-4-carbonyl]amino]ethyl]azanium?
The InChIKey is SDHPADVAAWPQFU-UHFFFAOYSA-P. The full InChI is InChI=1S/C19H31N3O2/c1-3-21(4-2)14-11-20-19(24)16-9-12-22(13-10-16)15-17-7-5-6-8-18(17)23/h5-8,16,23H,3-4,9-15H2,1-2H3,(H,20,24)/p+2.
What are the key properties of diethyl-[2-[[1-[(2-hydroxyphenyl)methyl]piperidin-1-ium-4-carbonyl]amino]ethyl]azanium?
diethyl-[2-[[1-[(2-hydroxyphenyl)methyl]piperidin-1-ium-4-carbonyl]amino]ethyl]azanium has a molecular weight of 335.49 g/mol, XLogP of -0.77, 8 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[[1-[(2-hydroxyphenyl)methyl]piperidin-1-ium-4-carbonyl]amino]ethyl]azanium is sourced from PubChem (CID 7334839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).