methyl 2-[2-[[6-(1-methylpiperidin-4-ylidene)cyclohexa-2,4-dien-1-yl]methyl]imidazol-1-yl]acetate

C19H25N3O2 — CID 67729432

IUPACmethyl 2-[2-[[6-(1-methylpiperidin-4-ylidene)cyclohexa-2,4-dien-1-yl]methyl]imidazol-1-yl]acetate
SMILESCOC(=O)Cn1ccnc1CC1C=CC=CC1=C1CCN(C)CC1
InChIInChI=1S/C19H25N3O2/c1-21-10-7-15(8-11-21)17-6-4-3-5-16(17)13-18-20-9-12-22(18)14-19(23)24-2/h3-6,9,12,16H,7-8,10-11,13-14H2,1-2H3
InChIKeyTWIORRACHZGLGN-UHFFFAOYSA-N
MW327.43 g/mol
LogP2.36
Rot. Bonds4

About methyl 2-[2-[[6-(1-methylpiperidin-4-ylidene)cyclohexa-2,4-dien-1-yl]methyl]imidazol-1-yl]acetate

methyl 2-[2-[[6-(1-methylpiperidin-4-ylidene)cyclohexa-2,4-dien-1-yl]methyl]imidazol-1-yl]acetate (PubChem CID 67729432) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is methyl 2-[2-[[6-(1-methylpiperidin-4-ylidene)cyclohexa-2,4-dien-1-yl]methyl]imidazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[6-(1-methylpiperidin-4-ylidene)cyclohexa-2,4-dien-1-yl]methyl]imidazol-1-yl]acetate
PubChem CID67729432
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Namemethyl 2-[2-[[6-(1-methylpiperidin-4-ylidene)cyclohexa-2,4-dien-1-yl]methyl]imidazol-1-yl]acetate
SMILESCOC(=O)Cn1ccnc1CC1C=CC=CC1=C1CCN(C)CC1
InChIInChI=1S/C19H25N3O2/c1-21-10-7-15(8-11-21)17-6-4-3-5-16(17)13-18-20-9-12-22(18)14-19(23)24-2/h3-6,9,12,16H,7-8,10-11,13-14H2,1-2H3
InChIKeyTWIORRACHZGLGN-UHFFFAOYSA-N
XLogP2.36
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[6-(1-methylpiperidin-4-ylidene)cyclohexa-2,4-dien-1-yl]methyl]imidazol-1-yl]acetate?
The IUPAC name of methyl 2-[2-[[6-(1-methylpiperidin-4-ylidene)cyclohexa-2,4-dien-1-yl]methyl]imidazol-1-yl]acetate (CID 67729432) is methyl 2-[2-[[6-(1-methylpiperidin-4-ylidene)cyclohexa-2,4-dien-1-yl]methyl]imidazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[2-[[6-(1-methylpiperidin-4-ylidene)cyclohexa-2,4-dien-1-yl]methyl]imidazol-1-yl]acetate?
The canonical SMILES for methyl 2-[2-[[6-(1-methylpiperidin-4-ylidene)cyclohexa-2,4-dien-1-yl]methyl]imidazol-1-yl]acetate is COC(=O)Cn1ccnc1CC1C=CC=CC1=C1CCN(C)CC1.
What is the InChIKey of methyl 2-[2-[[6-(1-methylpiperidin-4-ylidene)cyclohexa-2,4-dien-1-yl]methyl]imidazol-1-yl]acetate?
The InChIKey is TWIORRACHZGLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-21-10-7-15(8-11-21)17-6-4-3-5-16(17)13-18-20-9-12-22(18)14-19(23)24-2/h3-6,9,12,16H,7-8,10-11,13-14H2,1-2H3.
What are the key properties of methyl 2-[2-[[6-(1-methylpiperidin-4-ylidene)cyclohexa-2,4-dien-1-yl]methyl]imidazol-1-yl]acetate?
methyl 2-[2-[[6-(1-methylpiperidin-4-ylidene)cyclohexa-2,4-dien-1-yl]methyl]imidazol-1-yl]acetate has a molecular weight of 327.43 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[6-(1-methylpiperidin-4-ylidene)cyclohexa-2,4-dien-1-yl]methyl]imidazol-1-yl]acetate is sourced from PubChem (CID 67729432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).