(5Z)-3-(2-aminoethyl)-5-[[4-[2-[4-(azetidin-1-yl)phenyl]ethynyl]phenyl]methylidene]-2-phenylimidazol-4-one

C29H26N4O — CID 155577655

IUPAC(5Z)-3-(2-aminoethyl)-5-[[4-[2-[4-(azetidin-1-yl)phenyl]ethynyl]phenyl]methylidene]-2-phenylimidazol-4-one
SMILESNCCN1C(=O)/C(=C/c2ccc(C#Cc3ccc(N4CCC4)cc3)cc2)N=C1c1ccccc1
InChIInChI=1S/C29H26N4O/c30-17-20-33-28(25-5-2-1-3-6-25)31-27(29(33)34)21-24-11-9-22(10-12-24)7-8-23-13-15-26(16-14-23)32-18-4-19-32/h1-3,5-6,9-16,21H,4,17-20,30H2/b27-21-
InChIKeyGISQRIOEBFSRPO-MEFGMAGPSA-N
MW446.55 g/mol
LogP3.89
Rot. Bonds5

About (5Z)-3-(2-aminoethyl)-5-[[4-[2-[4-(azetidin-1-yl)phenyl]ethynyl]phenyl]methylidene]-2-phenylimidazol-4-one

(5Z)-3-(2-aminoethyl)-5-[[4-[2-[4-(azetidin-1-yl)phenyl]ethynyl]phenyl]methylidene]-2-phenylimidazol-4-one (PubChem CID 155577655) has the molecular formula C29H26N4O and a molecular weight of 446.55 g/mol. Its IUPAC name is (5Z)-3-(2-aminoethyl)-5-[[4-[2-[4-(azetidin-1-yl)phenyl]ethynyl]phenyl]methylidene]-2-phenylimidazol-4-one.

Molecular Properties

Compound Name(5Z)-3-(2-aminoethyl)-5-[[4-[2-[4-(azetidin-1-yl)phenyl]ethynyl]phenyl]methylidene]-2-phenylimidazol-4-one
PubChem CID155577655
Molecular FormulaC29H26N4O
Molecular Weight446.55 g/mol
Exact Mass446.21
IUPAC Name(5Z)-3-(2-aminoethyl)-5-[[4-[2-[4-(azetidin-1-yl)phenyl]ethynyl]phenyl]methylidene]-2-phenylimidazol-4-one
SMILESNCCN1C(=O)/C(=C/c2ccc(C#Cc3ccc(N4CCC4)cc3)cc2)N=C1c1ccccc1
InChIInChI=1S/C29H26N4O/c30-17-20-33-28(25-5-2-1-3-6-25)31-27(29(33)34)21-24-11-9-22(10-12-24)7-8-23-13-15-26(16-14-23)32-18-4-19-32/h1-3,5-6,9-16,21H,4,17-20,30H2/b27-21-
InChIKeyGISQRIOEBFSRPO-MEFGMAGPSA-N
XLogP3.89
TPSA61.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[[4-[2-[4-(azetidin-1-yl)phenyl]ethynyl]phenyl]methylidene]-3-[2-(methylamino)ethyl]-2-phenylimidazol-4-one
CID 155577634
(5Z)-5-[(4-chlorophenyl)methylidene]-3-[2-[(4E)-4-[(4-chlorophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]ethyl]-2-phenylimidazol-4-one
CID 6532748
5-benzylidene-3-(4-morpholin-4-ylphenyl)-2-phenylimidazol-4-one
CID 3070689
(5Z)-3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-2-phenylimidazol-4-one
CID 6014630
5-[(4-chlorophenyl)methylidene]-3-methyl-2-phenylimidazol-4-one
CID 71951452
4-[(4Z)-4-[(4-bromophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]butanoic acid
CID 134824256
3-benzyl-5-[(4-fluorophenyl)methylidene]-2-phenylimidazol-4-one
CID 1047059
(5Z)-5-benzylidene-3-[2-[(4E)-4-benzylidene-2-(2,4-dichlorophenyl)-5-oxoimidazol-1-yl]ethyl]-2-(2,4-dichlorophenyl)imidazol-4-one
CID 6223567
(4Z)-4-benzylidene-5-oxo-2-phenylimidazole-1-carboxamide
CID 11543853
5-benzylidene-3-(4-ethoxyphenyl)-2-phenylimidazol-4-one
CID 1003359
(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-2-phenylimidazol-4-one
CID 46898573
(5E)-5-benzylidene-3-[(E)-(4-chlorophenyl)methylideneamino]-2-phenylimidazol-4-one
CID 20845059

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(2-aminoethyl)-5-[[4-[2-[4-(azetidin-1-yl)phenyl]ethynyl]phenyl]methylidene]-2-phenylimidazol-4-one?
The IUPAC name of (5Z)-3-(2-aminoethyl)-5-[[4-[2-[4-(azetidin-1-yl)phenyl]ethynyl]phenyl]methylidene]-2-phenylimidazol-4-one (CID 155577655) is (5Z)-3-(2-aminoethyl)-5-[[4-[2-[4-(azetidin-1-yl)phenyl]ethynyl]phenyl]methylidene]-2-phenylimidazol-4-one.
What is the SMILES notation for (5Z)-3-(2-aminoethyl)-5-[[4-[2-[4-(azetidin-1-yl)phenyl]ethynyl]phenyl]methylidene]-2-phenylimidazol-4-one?
The canonical SMILES for (5Z)-3-(2-aminoethyl)-5-[[4-[2-[4-(azetidin-1-yl)phenyl]ethynyl]phenyl]methylidene]-2-phenylimidazol-4-one is NCCN1C(=O)/C(=C/c2ccc(C#Cc3ccc(N4CCC4)cc3)cc2)N=C1c1ccccc1.
What is the InChIKey of (5Z)-3-(2-aminoethyl)-5-[[4-[2-[4-(azetidin-1-yl)phenyl]ethynyl]phenyl]methylidene]-2-phenylimidazol-4-one?
The InChIKey is GISQRIOEBFSRPO-MEFGMAGPSA-N. The full InChI is InChI=1S/C29H26N4O/c30-17-20-33-28(25-5-2-1-3-6-25)31-27(29(33)34)21-24-11-9-22(10-12-24)7-8-23-13-15-26(16-14-23)32-18-4-19-32/h1-3,5-6,9-16,21H,4,17-20,30H2/b27-21-.
What are the key properties of (5Z)-3-(2-aminoethyl)-5-[[4-[2-[4-(azetidin-1-yl)phenyl]ethynyl]phenyl]methylidene]-2-phenylimidazol-4-one?
(5Z)-3-(2-aminoethyl)-5-[[4-[2-[4-(azetidin-1-yl)phenyl]ethynyl]phenyl]methylidene]-2-phenylimidazol-4-one has a molecular weight of 446.55 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(2-aminoethyl)-5-[[4-[2-[4-(azetidin-1-yl)phenyl]ethynyl]phenyl]methylidene]-2-phenylimidazol-4-one is sourced from PubChem (CID 155577655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).