[4-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone

C20H27N5O3 — CID 46986196

IUPAC[4-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESCOc1cc(CN2CCN(C(=O)c3ncn[nH]3)CC2)ccc1OCC=C(C)C
InChIInChI=1S/C20H27N5O3/c1-15(2)6-11-28-17-5-4-16(12-18(17)27-3)13-24-7-9-25(10-8-24)20(26)19-21-14-22-23-19/h4-6,12,14H,7-11,13H2,1-3H3,(H,21,22,23)
InChIKeyUBNJAYBMDJUBSA-UHFFFAOYSA-N
MW385.47 g/mol
LogP2.12
Rot. Bonds7

About [4-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone

[4-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone (PubChem CID 46986196) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is [4-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone.

Molecular Properties

Compound Name[4-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
PubChem CID46986196
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC Name[4-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESCOc1cc(CN2CCN(C(=O)c3ncn[nH]3)CC2)ccc1OCC=C(C)C
InChIInChI=1S/C20H27N5O3/c1-15(2)6-11-28-17-5-4-16(12-18(17)27-3)13-24-7-9-25(10-8-24)20(26)19-21-14-22-23-19/h4-6,12,14H,7-11,13H2,1-3H3,(H,21,22,23)
InChIKeyUBNJAYBMDJUBSA-UHFFFAOYSA-N
XLogP2.12
TPSA83.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]piperazine-1-carboxamide
CID 77094156
4,4-difluoro-1-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]piperidine
CID 77098042
1H-1,2,4-triazol-5-yl-[4-[(2,4,6-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 77082977
3-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 156607483
(4-bromo-3,5-dimethoxyphenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 31332615
(2,6-dimethoxyphenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17366613
[4-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 77098299
[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 31332821
[4-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 32641638
(3,4-dimethoxyphenyl)-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]methanone
CID 1015165
(3,6-dichloro-2-pyridinyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 39952378
furan-2-yl-[4-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 23793021

Frequently Asked Questions

What is the IUPAC name of [4-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The IUPAC name of [4-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone (CID 46986196) is [4-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone.
What is the SMILES notation for [4-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The canonical SMILES for [4-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone is COc1cc(CN2CCN(C(=O)c3ncn[nH]3)CC2)ccc1OCC=C(C)C.
What is the InChIKey of [4-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The InChIKey is UBNJAYBMDJUBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-15(2)6-11-28-17-5-4-16(12-18(17)27-3)13-24-7-9-25(10-8-24)20(26)19-21-14-22-23-19/h4-6,12,14H,7-11,13H2,1-3H3,(H,21,22,23).
What are the key properties of [4-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
[4-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone has a molecular weight of 385.47 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone is sourced from PubChem (CID 46986196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).