N-ethyl-N-[[2-methoxy-5-[1-(oxan-4-yl)imidazol-2-yl]phenyl]methyl]ethanamine;formic acid

C21H31N3O4 — CID 163335096

IUPACN-ethyl-N-[[2-methoxy-5-[1-(oxan-4-yl)imidazol-2-yl]phenyl]methyl]ethanamine;formic acid
SMILESCCN(CC)Cc1cc(-c2nccn2C2CCOCC2)ccc1OC.O=CO
InChIInChI=1S/C20H29N3O2.CH2O2/c1-4-22(5-2)15-17-14-16(6-7-19(17)24-3)20-21-10-11-23(20)18-8-12-25-13-9-18;2-1-3/h6-7,10-11,14,18H,4-5,8-9,12-13,15H2,1-3H3;1H,(H,2,3)
InChIKeyDJPZAUQLOGLILA-UHFFFAOYSA-N
MW389.50 g/mol
LogP3.45
Rot. Bonds7

About N-ethyl-N-[[2-methoxy-5-[1-(oxan-4-yl)imidazol-2-yl]phenyl]methyl]ethanamine;formic acid

N-ethyl-N-[[2-methoxy-5-[1-(oxan-4-yl)imidazol-2-yl]phenyl]methyl]ethanamine;formic acid (PubChem CID 163335096) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is N-ethyl-N-[[2-methoxy-5-[1-(oxan-4-yl)imidazol-2-yl]phenyl]methyl]ethanamine;formic acid.

Molecular Properties

Compound NameN-ethyl-N-[[2-methoxy-5-[1-(oxan-4-yl)imidazol-2-yl]phenyl]methyl]ethanamine;formic acid
PubChem CID163335096
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC NameN-ethyl-N-[[2-methoxy-5-[1-(oxan-4-yl)imidazol-2-yl]phenyl]methyl]ethanamine;formic acid
SMILESCCN(CC)Cc1cc(-c2nccn2C2CCOCC2)ccc1OC.O=CO
InChIInChI=1S/C20H29N3O2.CH2O2/c1-4-22(5-2)15-17-14-16(6-7-19(17)24-3)20-21-10-11-23(20)18-8-12-25-13-9-18;2-1-3/h6-7,10-11,14,18H,4-5,8-9,12-13,15H2,1-3H3;1H,(H,2,3)
InChIKeyDJPZAUQLOGLILA-UHFFFAOYSA-N
XLogP3.45
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-ethyl-N-[[2-methoxy-5-[1-(oxan-4-yl)imidazol-2-yl]phenyl]methyl]ethanamine;formic acid with MolForge

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Related Compounds

acetic acid;N-ethyl-N-[[5-[1-[(2S,4R)-2-ethylpiperidin-4-yl]imidazol-2-yl]-2-methoxyphenyl]methyl]ethanamine
CID 163333561
formic acid;methyl 4-[1-(oxan-4-yl)imidazol-2-yl]benzoate
CID 154919892
2-[2-methoxy-4-[1-(oxan-4-yl)imidazol-2-yl]phenoxy]-1-morpholin-4-ylethanone
CID 154823819
formic acid;2-[[4-[1-(oxan-4-yl)imidazol-2-yl]phenoxy]methyl]pyridine
CID 154923864
3,5-dimethyl-1-[3-[1-(oxan-4-yl)imidazol-2-yl]phenyl]pyrazole;formic acid
CID 163333857
(3R,3aR,6R,6aR)-3-[2-[3-[(dimethylamino)methyl]-4-ethoxyphenyl]imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;formic acid
CID 166598465
formic acid;1-(oxolan-3-yl)-2-[3-(pyrazol-1-ylmethyl)phenyl]imidazole
CID 163333896
formic acid;2-[4-[2-(7-methoxy-1,3-benzodioxol-5-yl)imidazol-1-yl]piperidin-1-yl]pyrimidine
CID 154923455
2-(4-cyclopentyloxyphenyl)-1-(oxolan-3-yl)imidazole;formic acid
CID 155940361
2-(3-chloro-4-propoxyphenyl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)imidazole
CID 154820410
2-(6-ethoxy-2,3-dihydro-1H-inden-5-yl)-1-(4-methoxycyclohexyl)imidazole;formic acid
CID 171707581
2-methoxy-5-[1-[(3S,4R)-4-methoxyoxolan-3-yl]imidazol-2-yl]phenol
CID 146042201

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[2-methoxy-5-[1-(oxan-4-yl)imidazol-2-yl]phenyl]methyl]ethanamine;formic acid?
The IUPAC name of N-ethyl-N-[[2-methoxy-5-[1-(oxan-4-yl)imidazol-2-yl]phenyl]methyl]ethanamine;formic acid (CID 163335096) is N-ethyl-N-[[2-methoxy-5-[1-(oxan-4-yl)imidazol-2-yl]phenyl]methyl]ethanamine;formic acid.
What is the SMILES notation for N-ethyl-N-[[2-methoxy-5-[1-(oxan-4-yl)imidazol-2-yl]phenyl]methyl]ethanamine;formic acid?
The canonical SMILES for N-ethyl-N-[[2-methoxy-5-[1-(oxan-4-yl)imidazol-2-yl]phenyl]methyl]ethanamine;formic acid is CCN(CC)Cc1cc(-c2nccn2C2CCOCC2)ccc1OC.O=CO.
What is the InChIKey of N-ethyl-N-[[2-methoxy-5-[1-(oxan-4-yl)imidazol-2-yl]phenyl]methyl]ethanamine;formic acid?
The InChIKey is DJPZAUQLOGLILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2.CH2O2/c1-4-22(5-2)15-17-14-16(6-7-19(17)24-3)20-21-10-11-23(20)18-8-12-25-13-9-18;2-1-3/h6-7,10-11,14,18H,4-5,8-9,12-13,15H2,1-3H3;1H,(H,2,3).
What are the key properties of N-ethyl-N-[[2-methoxy-5-[1-(oxan-4-yl)imidazol-2-yl]phenyl]methyl]ethanamine;formic acid?
N-ethyl-N-[[2-methoxy-5-[1-(oxan-4-yl)imidazol-2-yl]phenyl]methyl]ethanamine;formic acid has a molecular weight of 389.50 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[[2-methoxy-5-[1-(oxan-4-yl)imidazol-2-yl]phenyl]methyl]ethanamine;formic acid is sourced from PubChem (CID 163335096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).