2-[3-(2-aminoethoxy)phenyl]-1-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]ethanone

C17H23N5O2 — CID 119073344

IUPAC2-[3-(2-aminoethoxy)phenyl]-1-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]ethanone
SMILESNCCOc1cccc(CC(=O)N2CCC(n3cnnc3)CC2)c1
InChIInChI=1S/C17H23N5O2/c18-6-9-24-16-3-1-2-14(10-16)11-17(23)21-7-4-15(5-8-21)22-12-19-20-13-22/h1-3,10,12-13,15H,4-9,11,18H2
InChIKeyBPNMOLUDIIRDRI-UHFFFAOYSA-N
MW329.40 g/mol
LogP1.02
Rot. Bonds6

About 2-[3-(2-aminoethoxy)phenyl]-1-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]ethanone

2-[3-(2-aminoethoxy)phenyl]-1-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]ethanone (PubChem CID 119073344) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-[3-(2-aminoethoxy)phenyl]-1-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3-(2-aminoethoxy)phenyl]-1-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]ethanone
PubChem CID119073344
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Name2-[3-(2-aminoethoxy)phenyl]-1-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]ethanone
SMILESNCCOc1cccc(CC(=O)N2CCC(n3cnnc3)CC2)c1
InChIInChI=1S/C17H23N5O2/c18-6-9-24-16-3-1-2-14(10-16)11-17(23)21-7-4-15(5-8-21)22-12-19-20-13-22/h1-3,10,12-13,15H,4-9,11,18H2
InChIKeyBPNMOLUDIIRDRI-UHFFFAOYSA-N
XLogP1.02
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-Methoxyphenyl)-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 51079866
[1-(3-Methoxy-4-methylphenyl)cyclopropyl]-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 72142983
2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
CID 72143135
2-(3-Ethylphenoxy)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
CID 72143139
2-(3-Methoxyphenyl)-1-[4-(4-propyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 53192581
2-(3-Methoxyphenyl)-1-{4-[4-(propan-2-YL)-4H-1,2,4-triazol-3-YL]piperidin-1-YL}ethan-1-one
CID 53192609
[2-(4-fluoro-2-{[4-(4H-1,2,4-triazol-4-yl)-1-piperidinyl]carbonyl}phenoxy)ethyl]amine acetate
CID 119066126
1'-[(2S)-2-(1H-tetrazol-1-yl)propanoyl]-10H-spiro[2-oxa-11-azatricyclo[12.3.1.1~3,7~]nonadeca-1(18),3(19),4,6,14,16-hexaene-9,4'-piperidin]-10-one
CID 131924102
2-(3-methoxyphenyl)-1-{3-[(1H-1,2,4-triazol-1-yl)methyl]azetidin-1-yl}ethan-1-one
CID 134161116
1-[4-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 136765985
(10S,15R)-19-methyl-13-[4-(1,2,4-triazol-1-yl)butanoyl]-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
CID 164634664
(2S)-2-(3,4-difluorophenoxy)-2-phenyl-1-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
CID 99805507

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-aminoethoxy)phenyl]-1-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[3-(2-aminoethoxy)phenyl]-1-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]ethanone (CID 119073344) is 2-[3-(2-aminoethoxy)phenyl]-1-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[3-(2-aminoethoxy)phenyl]-1-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[3-(2-aminoethoxy)phenyl]-1-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]ethanone is NCCOc1cccc(CC(=O)N2CCC(n3cnnc3)CC2)c1.
What is the InChIKey of 2-[3-(2-aminoethoxy)phenyl]-1-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]ethanone?
The InChIKey is BPNMOLUDIIRDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2/c18-6-9-24-16-3-1-2-14(10-16)11-17(23)21-7-4-15(5-8-21)22-12-19-20-13-22/h1-3,10,12-13,15H,4-9,11,18H2.
What are the key properties of 2-[3-(2-aminoethoxy)phenyl]-1-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]ethanone?
2-[3-(2-aminoethoxy)phenyl]-1-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]ethanone has a molecular weight of 329.40 g/mol, XLogP of 1.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-aminoethoxy)phenyl]-1-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 119073344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).