2-[[4-(imidazol-1-ylmethyl)cyclohexyl]methyl]isoindole-1,3-dione

C19H21N3O2 — CID 70051606

IUPAC2-[[4-(imidazol-1-ylmethyl)cyclohexyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC1CCC(Cn2ccnc2)CC1
InChIInChI=1S/C19H21N3O2/c23-18-16-3-1-2-4-17(16)19(24)22(18)12-15-7-5-14(6-8-15)11-21-10-9-20-13-21/h1-4,9-10,13-15H,5-8,11-12H2
InChIKeyZFRAWWJHCSZTIT-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.99
Rot. Bonds4

About 2-[[4-(imidazol-1-ylmethyl)cyclohexyl]methyl]isoindole-1,3-dione

2-[[4-(imidazol-1-ylmethyl)cyclohexyl]methyl]isoindole-1,3-dione (PubChem CID 70051606) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 2-[[4-(imidazol-1-ylmethyl)cyclohexyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[4-(imidazol-1-ylmethyl)cyclohexyl]methyl]isoindole-1,3-dione
PubChem CID70051606
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name2-[[4-(imidazol-1-ylmethyl)cyclohexyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC1CCC(Cn2ccnc2)CC1
InChIInChI=1S/C19H21N3O2/c23-18-16-3-1-2-4-17(16)19(24)22(18)12-15-7-5-14(6-8-15)11-21-10-9-20-13-21/h1-4,9-10,13-15H,5-8,11-12H2
InChIKeyZFRAWWJHCSZTIT-UHFFFAOYSA-N
XLogP2.99
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(indol-1-ylmethyl)cyclohexyl]methyl]isoindole-1,3-dione
CID 139958945
1-(cyclooctylmethyl)imidazole
CID 20550238
4-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-sulfonyl chloride
CID 146279114
3-[4-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylpyridine
CID 90493888
N-[3-[4-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexyl]-3-methyl-2H-oxadiazol-3-ium-5-yl]imidazole-1-carboxamide
CID 177043703
4-(imidazol-1-ylmethyl)-1-methylsulfonylpiperidine
CID 95982272
2-[[4-(benzylsulfanylmethyl)cyclohexyl]methyl]isoindole-1,3-dione
CID 139958968
2-(1,3-dithiolan-2-ylmethyl)isoindole-1,3-dione
CID 135060706
2-(piperidin-4-ylmethyl)pyrrolo[3,4-c]pyridine-1,3-dione
CID 63303630
1-[2-[4-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylethyl]piperidine-2,6-dione
CID 90493899
5-fluoro-2-(imidazol-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one
CID 102411424
2-[[4-[1-(sulfonylamino)ethyl]cyclohexyl]methyl]isoindole-1,3-dione
CID 153296319

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(imidazol-1-ylmethyl)cyclohexyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[4-(imidazol-1-ylmethyl)cyclohexyl]methyl]isoindole-1,3-dione (CID 70051606) is 2-[[4-(imidazol-1-ylmethyl)cyclohexyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[4-(imidazol-1-ylmethyl)cyclohexyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[4-(imidazol-1-ylmethyl)cyclohexyl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CC1CCC(Cn2ccnc2)CC1.
What is the InChIKey of 2-[[4-(imidazol-1-ylmethyl)cyclohexyl]methyl]isoindole-1,3-dione?
The InChIKey is ZFRAWWJHCSZTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c23-18-16-3-1-2-4-17(16)19(24)22(18)12-15-7-5-14(6-8-15)11-21-10-9-20-13-21/h1-4,9-10,13-15H,5-8,11-12H2.
What are the key properties of 2-[[4-(imidazol-1-ylmethyl)cyclohexyl]methyl]isoindole-1,3-dione?
2-[[4-(imidazol-1-ylmethyl)cyclohexyl]methyl]isoindole-1,3-dione has a molecular weight of 323.40 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(imidazol-1-ylmethyl)cyclohexyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 70051606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).