acetic acid;N-ethyl-N-[[5-[1-[(2S,4R)-2-ethylpiperidin-4-yl]imidazol-2-yl]-2-methoxyphenyl]methyl]ethanamine

C26H42N4O5 — CID 163333561

IUPACacetic acid;N-ethyl-N-[[5-[1-[(2S,4R)-2-ethylpiperidin-4-yl]imidazol-2-yl]-2-methoxyphenyl]methyl]ethanamine
SMILESCC(=O)O.CC(=O)O.CC[C@H]1C[C@H](n2ccnc2-c2ccc(OC)c(CN(CC)CC)c2)CCN1
InChIInChI=1S/C22H34N4O.2C2H4O2/c1-5-19-15-20(10-11-23-19)26-13-12-24-22(26)17-8-9-21(27-4)18(14-17)16-25(6-2)7-3;2*1-2(3)4/h8-9,12-14,19-20,23H,5-7,10-11,15-16H2,1-4H3;2*1H3,(H,3,4)/t19-,20+;;/m0../s1
InChIKeyFVABZYRYPVXQGT-HUQPAIQZSA-N
MW490.65 g/mol
LogP4.29
Rot. Bonds8

About acetic acid;N-ethyl-N-[[5-[1-[(2S,4R)-2-ethylpiperidin-4-yl]imidazol-2-yl]-2-methoxyphenyl]methyl]ethanamine

acetic acid;N-ethyl-N-[[5-[1-[(2S,4R)-2-ethylpiperidin-4-yl]imidazol-2-yl]-2-methoxyphenyl]methyl]ethanamine (PubChem CID 163333561) has the molecular formula C26H42N4O5 and a molecular weight of 490.65 g/mol. Its IUPAC name is acetic acid;N-ethyl-N-[[5-[1-[(2S,4R)-2-ethylpiperidin-4-yl]imidazol-2-yl]-2-methoxyphenyl]methyl]ethanamine.

Molecular Properties

Compound Nameacetic acid;N-ethyl-N-[[5-[1-[(2S,4R)-2-ethylpiperidin-4-yl]imidazol-2-yl]-2-methoxyphenyl]methyl]ethanamine
PubChem CID163333561
Molecular FormulaC26H42N4O5
Molecular Weight490.65 g/mol
Exact Mass490.32
IUPAC Nameacetic acid;N-ethyl-N-[[5-[1-[(2S,4R)-2-ethylpiperidin-4-yl]imidazol-2-yl]-2-methoxyphenyl]methyl]ethanamine
SMILESCC(=O)O.CC(=O)O.CC[C@H]1C[C@H](n2ccnc2-c2ccc(OC)c(CN(CC)CC)c2)CCN1
InChIInChI=1S/C22H34N4O.2C2H4O2/c1-5-19-15-20(10-11-23-19)26-13-12-24-22(26)17-8-9-21(27-4)18(14-17)16-25(6-2)7-3;2*1-2(3)4/h8-9,12-14,19-20,23H,5-7,10-11,15-16H2,1-4H3;2*1H3,(H,3,4)/t19-,20+;;/m0../s1
InChIKeyFVABZYRYPVXQGT-HUQPAIQZSA-N
XLogP4.29
TPSA116.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-ethyl-N-[[2-methoxy-5-[1-(oxan-4-yl)imidazol-2-yl]phenyl]methyl]ethanamine;formic acid
CID 163335096
(2R,4R)-2-ethyl-4-[2-(4-methoxy-2-methylphenyl)imidazol-1-yl]piperidine
CID 154817045
(2S,4R)-2-ethyl-4-[2-[3-(trifluoromethyl)phenyl]imidazol-1-yl]piperidine
CID 154566736
(2R,4R)-4-[2-(2,4-difluorophenyl)imidazol-1-yl]-2-ethylpiperidine
CID 146046104
(2S,4R)-2-ethyl-4-[2-(6-methoxy-2H-chromen-3-yl)imidazol-1-yl]piperidine;dihydrochloride
CID 154922547
(2R,4R)-2-ethyl-4-[2-(2-phenylpyrazol-3-yl)imidazol-1-yl]piperidine
CID 154567649
5-[3-(diethylaminomethyl)-4-methoxyphenyl]-2H-triazole-4-carboxamide
CID 169402966
2-[2-methoxy-4-[1-(oxan-4-yl)imidazol-2-yl]phenoxy]-1-morpholin-4-ylethanone
CID 154823819
5-[[2-[4-methoxy-3-(methoxymethyl)phenyl]imidazol-1-yl]methyl]pyrrolidin-2-one
CID 166620278
N-[(5-bromo-2-methoxyphenyl)methyl]-N-(pyrrolidin-2-ylmethyl)ethanamine
CID 106603284
N-[(5-fluoro-2-methoxyphenyl)methyl]-N-(pyrrolidin-2-ylmethyl)ethanamine
CID 106614885
N-ethyl-N-[[5-(1H-imidazo[4,5-b]pyridin-2-yl)-2-methoxyphenyl]methyl]ethanamine
CID 59785489

Frequently Asked Questions

What is the IUPAC name of acetic acid;N-ethyl-N-[[5-[1-[(2S,4R)-2-ethylpiperidin-4-yl]imidazol-2-yl]-2-methoxyphenyl]methyl]ethanamine?
The IUPAC name of acetic acid;N-ethyl-N-[[5-[1-[(2S,4R)-2-ethylpiperidin-4-yl]imidazol-2-yl]-2-methoxyphenyl]methyl]ethanamine (CID 163333561) is acetic acid;N-ethyl-N-[[5-[1-[(2S,4R)-2-ethylpiperidin-4-yl]imidazol-2-yl]-2-methoxyphenyl]methyl]ethanamine.
What is the SMILES notation for acetic acid;N-ethyl-N-[[5-[1-[(2S,4R)-2-ethylpiperidin-4-yl]imidazol-2-yl]-2-methoxyphenyl]methyl]ethanamine?
The canonical SMILES for acetic acid;N-ethyl-N-[[5-[1-[(2S,4R)-2-ethylpiperidin-4-yl]imidazol-2-yl]-2-methoxyphenyl]methyl]ethanamine is CC(=O)O.CC(=O)O.CC[C@H]1C[C@H](n2ccnc2-c2ccc(OC)c(CN(CC)CC)c2)CCN1.
What is the InChIKey of acetic acid;N-ethyl-N-[[5-[1-[(2S,4R)-2-ethylpiperidin-4-yl]imidazol-2-yl]-2-methoxyphenyl]methyl]ethanamine?
The InChIKey is FVABZYRYPVXQGT-HUQPAIQZSA-N. The full InChI is InChI=1S/C22H34N4O.2C2H4O2/c1-5-19-15-20(10-11-23-19)26-13-12-24-22(26)17-8-9-21(27-4)18(14-17)16-25(6-2)7-3;2*1-2(3)4/h8-9,12-14,19-20,23H,5-7,10-11,15-16H2,1-4H3;2*1H3,(H,3,4)/t19-,20+;;/m0../s1.
What are the key properties of acetic acid;N-ethyl-N-[[5-[1-[(2S,4R)-2-ethylpiperidin-4-yl]imidazol-2-yl]-2-methoxyphenyl]methyl]ethanamine?
acetic acid;N-ethyl-N-[[5-[1-[(2S,4R)-2-ethylpiperidin-4-yl]imidazol-2-yl]-2-methoxyphenyl]methyl]ethanamine has a molecular weight of 490.65 g/mol, XLogP of 4.29, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N-ethyl-N-[[5-[1-[(2S,4R)-2-ethylpiperidin-4-yl]imidazol-2-yl]-2-methoxyphenyl]methyl]ethanamine is sourced from PubChem (CID 163333561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).