4-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-methyl-5-oxoimidazol-1-yl]cyclohexane-1-carboxylic acid

C20H25N3O3 — CID 139476112

IUPAC4-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-methyl-5-oxoimidazol-1-yl]cyclohexane-1-carboxylic acid
SMILESCC1=N/C(=C\c2ccc(N(C)C)cc2)C(=O)N1C1CCC(C(=O)O)CC1
InChIInChI=1S/C20H25N3O3/c1-13-21-18(12-14-4-8-16(9-5-14)22(2)3)19(24)23(13)17-10-6-15(7-11-17)20(25)26/h4-5,8-9,12,15,17H,6-7,10-11H2,1-3H3,(H,25,26)/b18-12-
InChIKeyLVNPSOUFTODSBG-PDGQHHTCSA-N
MW355.44 g/mol
LogP3.00
Rot. Bonds4

About 4-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-methyl-5-oxoimidazol-1-yl]cyclohexane-1-carboxylic acid

4-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-methyl-5-oxoimidazol-1-yl]cyclohexane-1-carboxylic acid (PubChem CID 139476112) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 4-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-methyl-5-oxoimidazol-1-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-methyl-5-oxoimidazol-1-yl]cyclohexane-1-carboxylic acid
PubChem CID139476112
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name4-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-methyl-5-oxoimidazol-1-yl]cyclohexane-1-carboxylic acid
SMILESCC1=N/C(=C\c2ccc(N(C)C)cc2)C(=O)N1C1CCC(C(=O)O)CC1
InChIInChI=1S/C20H25N3O3/c1-13-21-18(12-14-4-8-16(9-5-14)22(2)3)19(24)23(13)17-10-6-15(7-11-17)20(25)26/h4-5,8-9,12,15,17H,6-7,10-11H2,1-3H3,(H,25,26)/b18-12-
InChIKeyLVNPSOUFTODSBG-PDGQHHTCSA-N
XLogP3.00
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-methyl-5-oxoimidazol-1-yl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-2-phenylimidazol-4-one
CID 46898573
2-amino-N-[2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-methyl-5-oxoimidazol-1-yl]phenyl]-3-phenylpropanamide
CID 10096137
ethyl 2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate
CID 21230692
2-[[4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanyl]acetic acid
CID 139610909
(5Z)-5-[(4-hydroxyphenyl)methylidene]-2,3-dimethyl(213C)imidazol-4-one
CID 101181572
2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]acetic acid
CID 12536181
tert-butyl 2-[(4Z)-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]acetate
CID 139475645
(5E)-2-benzoyl-5-[[4-(dimethylamino)phenyl]methylidene]-3-phenyl-1H-1,2,4-triazin-6-one
CID 46935240
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-[(6-methoxy-2-methylquinolin-4-yl)amino]-2-methylimidazol-4-one
CID 6448327
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate
CID 10604467
(5E)-5-[(4-tert-butylphenyl)methylidene]-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylimidazol-4-one
CID 177431587
(5Z)-3-[4-benzoyl-2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-2-phenylimidazol-1-yl]phenyl]-5-[[4-(dimethylamino)phenyl]methylidene]-2-phenylimidazol-4-one
CID 5471575

Frequently Asked Questions

What is the IUPAC name of 4-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-methyl-5-oxoimidazol-1-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-methyl-5-oxoimidazol-1-yl]cyclohexane-1-carboxylic acid (CID 139476112) is 4-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-methyl-5-oxoimidazol-1-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-methyl-5-oxoimidazol-1-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-methyl-5-oxoimidazol-1-yl]cyclohexane-1-carboxylic acid is CC1=N/C(=C\c2ccc(N(C)C)cc2)C(=O)N1C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-methyl-5-oxoimidazol-1-yl]cyclohexane-1-carboxylic acid?
The InChIKey is LVNPSOUFTODSBG-PDGQHHTCSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-13-21-18(12-14-4-8-16(9-5-14)22(2)3)19(24)23(13)17-10-6-15(7-11-17)20(25)26/h4-5,8-9,12,15,17H,6-7,10-11H2,1-3H3,(H,25,26)/b18-12-.
What are the key properties of 4-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-methyl-5-oxoimidazol-1-yl]cyclohexane-1-carboxylic acid?
4-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-methyl-5-oxoimidazol-1-yl]cyclohexane-1-carboxylic acid has a molecular weight of 355.44 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-methyl-5-oxoimidazol-1-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 139476112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).