[1-[2-[(3-ethoxy-2-hydroxyphenyl)methyl-methylamino]ethyl]triazol-4-yl]-piperidin-1-ylmethanone

C20H29N5O3 — CID 42274447

IUPAC[1-[2-[(3-ethoxy-2-hydroxyphenyl)methyl-methylamino]ethyl]triazol-4-yl]-piperidin-1-ylmethanone
SMILESCCOc1cccc(CN(C)CCn2cc(C(=O)N3CCCCC3)nn2)c1O
InChIInChI=1S/C20H29N5O3/c1-3-28-18-9-7-8-16(19(18)26)14-23(2)12-13-25-15-17(21-22-25)20(27)24-10-5-4-6-11-24/h7-9,15,26H,3-6,10-14H2,1-2H3
InChIKeyPNUAUFNNXKUEGR-UHFFFAOYSA-N
MW387.48 g/mol
LogP2.14
Rot. Bonds8

About [1-[2-[(3-ethoxy-2-hydroxyphenyl)methyl-methylamino]ethyl]triazol-4-yl]-piperidin-1-ylmethanone

[1-[2-[(3-ethoxy-2-hydroxyphenyl)methyl-methylamino]ethyl]triazol-4-yl]-piperidin-1-ylmethanone (PubChem CID 42274447) has the molecular formula C20H29N5O3 and a molecular weight of 387.48 g/mol. Its IUPAC name is [1-[2-[(3-ethoxy-2-hydroxyphenyl)methyl-methylamino]ethyl]triazol-4-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[1-[2-[(3-ethoxy-2-hydroxyphenyl)methyl-methylamino]ethyl]triazol-4-yl]-piperidin-1-ylmethanone
PubChem CID42274447
Molecular FormulaC20H29N5O3
Molecular Weight387.48 g/mol
Exact Mass387.23
IUPAC Name[1-[2-[(3-ethoxy-2-hydroxyphenyl)methyl-methylamino]ethyl]triazol-4-yl]-piperidin-1-ylmethanone
SMILESCCOc1cccc(CN(C)CCn2cc(C(=O)N3CCCCC3)nn2)c1O
InChIInChI=1S/C20H29N5O3/c1-3-28-18-9-7-8-16(19(18)26)14-23(2)12-13-25-15-17(21-22-25)20(27)24-10-5-4-6-11-24/h7-9,15,26H,3-6,10-14H2,1-2H3
InChIKeyPNUAUFNNXKUEGR-UHFFFAOYSA-N
XLogP2.14
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-6-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]phenol
CID 82980200
[1-[2-[(2-chlorophenyl)methyl-methylamino]ethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone
CID 42468640
[1-[1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone
CID 45240301
N-methyl-N-[2-[4-(piperidine-1-carbonyl)triazol-1-yl]ethyl]benzenesulfonamide
CID 42362609
3-chloro-N,2-dimethyl-N-[2-[4-(piperidine-1-carbonyl)triazol-1-yl]ethyl]benzenesulfonamide
CID 25291034
(E)-N-methyl-2-phenyl-N-[2-[4-(piperidine-1-carbonyl)triazol-1-yl]ethyl]ethenesulfonamide
CID 42325551
1-[2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]triazole-4-carboxylic acid
CID 61442683
[1-[1-[(2-ethoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone
CID 45165944
1-[2-[(2-chlorophenyl)methyl-methylamino]ethyl]triazole-4-carbohydrazide
CID 63578074
2-ethoxy-6-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]phenol
CID 82958395
2-[4-(azepane-1-carbonyl)triazol-1-yl]acetic acid
CID 66288731
2-[(3-ethoxy-2-hydroxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115615270

Frequently Asked Questions

What is the IUPAC name of [1-[2-[(3-ethoxy-2-hydroxyphenyl)methyl-methylamino]ethyl]triazol-4-yl]-piperidin-1-ylmethanone?
The IUPAC name of [1-[2-[(3-ethoxy-2-hydroxyphenyl)methyl-methylamino]ethyl]triazol-4-yl]-piperidin-1-ylmethanone (CID 42274447) is [1-[2-[(3-ethoxy-2-hydroxyphenyl)methyl-methylamino]ethyl]triazol-4-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [1-[2-[(3-ethoxy-2-hydroxyphenyl)methyl-methylamino]ethyl]triazol-4-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [1-[2-[(3-ethoxy-2-hydroxyphenyl)methyl-methylamino]ethyl]triazol-4-yl]-piperidin-1-ylmethanone is CCOc1cccc(CN(C)CCn2cc(C(=O)N3CCCCC3)nn2)c1O.
What is the InChIKey of [1-[2-[(3-ethoxy-2-hydroxyphenyl)methyl-methylamino]ethyl]triazol-4-yl]-piperidin-1-ylmethanone?
The InChIKey is PNUAUFNNXKUEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O3/c1-3-28-18-9-7-8-16(19(18)26)14-23(2)12-13-25-15-17(21-22-25)20(27)24-10-5-4-6-11-24/h7-9,15,26H,3-6,10-14H2,1-2H3.
What are the key properties of [1-[2-[(3-ethoxy-2-hydroxyphenyl)methyl-methylamino]ethyl]triazol-4-yl]-piperidin-1-ylmethanone?
[1-[2-[(3-ethoxy-2-hydroxyphenyl)methyl-methylamino]ethyl]triazol-4-yl]-piperidin-1-ylmethanone has a molecular weight of 387.48 g/mol, XLogP of 2.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[(3-ethoxy-2-hydroxyphenyl)methyl-methylamino]ethyl]triazol-4-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 42274447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).