[1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-1-ium-4-yl]-[(3R)-3-methylpiperidin-1-yl]methanone

C21H33N2O3+ — CID 7471877

IUPAC[1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-1-ium-4-yl]-[(3R)-3-methylpiperidin-1-yl]methanone
SMILESCCOc1cccc(C[NH+]2CCC(C(=O)N3CCC[C@@H](C)C3)CC2)c1O
InChIInChI=1S/C21H32N2O3/c1-3-26-19-8-4-7-18(20(19)24)15-22-12-9-17(10-13-22)21(25)23-11-5-6-16(2)14-23/h4,7-8,16-17,24H,3,5-6,9-15H2,1-2H3/p+1/t16-/m1/s1
InChIKeyPOKKKCMFBUUUDQ-MRXNPFEDSA-O
MW361.51 g/mol
LogP1.84
Rot. Bonds5

About [1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-1-ium-4-yl]-[(3R)-3-methylpiperidin-1-yl]methanone

[1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-1-ium-4-yl]-[(3R)-3-methylpiperidin-1-yl]methanone (PubChem CID 7471877) has the molecular formula C21H33N2O3+ and a molecular weight of 361.51 g/mol. Its IUPAC name is [1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-1-ium-4-yl]-[(3R)-3-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-1-ium-4-yl]-[(3R)-3-methylpiperidin-1-yl]methanone
PubChem CID7471877
Molecular FormulaC21H33N2O3+
Molecular Weight361.51 g/mol
Exact Mass361.25
IUPAC Name[1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-1-ium-4-yl]-[(3R)-3-methylpiperidin-1-yl]methanone
SMILESCCOc1cccc(C[NH+]2CCC(C(=O)N3CCC[C@@H](C)C3)CC2)c1O
InChIInChI=1S/C21H32N2O3/c1-3-26-19-8-4-7-18(20(19)24)15-22-12-9-17(10-13-22)21(25)23-11-5-6-16(2)14-23/h4,7-8,16-17,24H,3,5-6,9-15H2,1-2H3/p+1/t16-/m1/s1
InChIKeyPOKKKCMFBUUUDQ-MRXNPFEDSA-O
XLogP1.84
TPSA54.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 51.84
H-Bond Donors ≤ 52
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]piperidin-1-ium-4-yl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 6963032
N-(2-ethoxyphenyl)-4-(3-methylpiperidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109150085
1-[(2-ethoxyphenyl)methyl]piperidin-1-ium-4-carboxylate
CID 7048381
[1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-piperidin-1-ylmethanone
CID 7334881
[1-[(2-hydroxyphenyl)methyl]piperidin-1-ium-4-yl]-piperidin-1-ylmethanone
CID 7297487
[(3S)-3-methylpiperidin-1-yl]-[1-[(3-methylthiophen-2-yl)methyl]piperidin-1-ium-4-yl]methanone
CID 7471884
[1-(3-ethoxy-4-methoxybenzoyl)piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 55662274
N'-[(2-ethoxyphenyl)methyl]-3-methylpiperidine-1-carboximidamide
CID 111044308
[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 807250
1-[(3-ethoxy-2-hydroxyphenyl)methyl]pyrrolidine-3-carboxamide
CID 103881491
2-[(3-ethoxy-2-hydroxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115615270
3-(2-ethoxyphenyl)-1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 102603213

Frequently Asked Questions

What is the IUPAC name of [1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-1-ium-4-yl]-[(3R)-3-methylpiperidin-1-yl]methanone?
The IUPAC name of [1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-1-ium-4-yl]-[(3R)-3-methylpiperidin-1-yl]methanone (CID 7471877) is [1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-1-ium-4-yl]-[(3R)-3-methylpiperidin-1-yl]methanone.
What is the SMILES notation for [1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-1-ium-4-yl]-[(3R)-3-methylpiperidin-1-yl]methanone?
The canonical SMILES for [1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-1-ium-4-yl]-[(3R)-3-methylpiperidin-1-yl]methanone is CCOc1cccc(C[NH+]2CCC(C(=O)N3CCC[C@@H](C)C3)CC2)c1O.
What is the InChIKey of [1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-1-ium-4-yl]-[(3R)-3-methylpiperidin-1-yl]methanone?
The InChIKey is POKKKCMFBUUUDQ-MRXNPFEDSA-O. The full InChI is InChI=1S/C21H32N2O3/c1-3-26-19-8-4-7-18(20(19)24)15-22-12-9-17(10-13-22)21(25)23-11-5-6-16(2)14-23/h4,7-8,16-17,24H,3,5-6,9-15H2,1-2H3/p+1/t16-/m1/s1.
What are the key properties of [1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-1-ium-4-yl]-[(3R)-3-methylpiperidin-1-yl]methanone?
[1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-1-ium-4-yl]-[(3R)-3-methylpiperidin-1-yl]methanone has a molecular weight of 361.51 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-1-ium-4-yl]-[(3R)-3-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 7471877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).