1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-(oxan-4-yl)piperazine

C21H30N4O2 — CID 77080171

IUPAC1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-(oxan-4-yl)piperazine
SMILESc1ccc(OCCn2ccnc2)c(CN2CCN(C3CCOCC3)CC2)c1
InChIInChI=1S/C21H30N4O2/c1-2-4-21(27-16-13-24-8-7-22-18-24)19(3-1)17-23-9-11-25(12-10-23)20-5-14-26-15-6-20/h1-4,7-8,18,20H,5-6,9-17H2
InChIKeyMGYORLCNMLHOLE-UHFFFAOYSA-N
MW370.50 g/mol
LogP2.26
Rot. Bonds7

About 1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-(oxan-4-yl)piperazine

1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-(oxan-4-yl)piperazine (PubChem CID 77080171) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-(oxan-4-yl)piperazine.

Molecular Properties

Compound Name1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-(oxan-4-yl)piperazine
PubChem CID77080171
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-(oxan-4-yl)piperazine
SMILESc1ccc(OCCn2ccnc2)c(CN2CCN(C3CCOCC3)CC2)c1
InChIInChI=1S/C21H30N4O2/c1-2-4-21(27-16-13-24-8-7-22-18-24)19(3-1)17-23-9-11-25(12-10-23)20-5-14-26-15-6-20/h1-4,7-8,18,20H,5-6,9-17H2
InChIKeyMGYORLCNMLHOLE-UHFFFAOYSA-N
XLogP2.26
TPSA42.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-(3-methyl-4-pyridinyl)-1,4-diazepane
CID 131941591
2-[(2S)-1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]piperidin-2-yl]pyridine
CID 95726729
4-[[2-(4-imidazol-1-ylbutoxy)phenyl]methyl]-1,4-oxazepane-6-carboxylic acid
CID 138384911
(3S)-1-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrrolidin-3-amine
CID 99927491
1-[(3R,4R)-4-hydroxy-1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 155493668
N-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-N-methyl-1-[(2S)-oxan-2-yl]methanamine
CID 99941471
formic acid;(3R,4R)-1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 154914372
1-[1-[(2-ethoxyphenyl)methyl]piperidin-4-yl]azepane;hydrochloride
CID 163326473
2-[(1S,5S)-9-[[2-(3-imidazol-1-ylpropoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 164694277
7-[[2-(3-imidazol-1-ylpropoxy)phenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol
CID 156606110
1-[2-(2-imidazol-1-ylethoxy)phenyl]ethanamine
CID 60878818
1-[(2-butoxyphenyl)methyl]piperidin-4-amine
CID 39257236

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-(oxan-4-yl)piperazine?
The IUPAC name of 1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-(oxan-4-yl)piperazine (CID 77080171) is 1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-(oxan-4-yl)piperazine.
What is the SMILES notation for 1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-(oxan-4-yl)piperazine?
The canonical SMILES for 1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-(oxan-4-yl)piperazine is c1ccc(OCCn2ccnc2)c(CN2CCN(C3CCOCC3)CC2)c1.
What is the InChIKey of 1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-(oxan-4-yl)piperazine?
The InChIKey is MGYORLCNMLHOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-2-4-21(27-16-13-24-8-7-22-18-24)19(3-1)17-23-9-11-25(12-10-23)20-5-14-26-15-6-20/h1-4,7-8,18,20H,5-6,9-17H2.
What are the key properties of 1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-(oxan-4-yl)piperazine?
1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-(oxan-4-yl)piperazine has a molecular weight of 370.50 g/mol, XLogP of 2.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-(oxan-4-yl)piperazine is sourced from PubChem (CID 77080171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).