2-[(E)-[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylideneamino]guanidine

C18H18N4O — CID 134157104

IUPAC2-[(E)-[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylideneamino]guanidine
SMILESCc1ccc(C(=O)/C=C/c2ccc(/C=N/N=C(N)N)cc2)cc1
InChIInChI=1S/C18H18N4O/c1-13-2-9-16(10-3-13)17(23)11-8-14-4-6-15(7-5-14)12-21-22-18(19)20/h2-12H,1H3,(H4,19,20,22)/b11-8+,21-12+
InChIKeyJZMIOTNFRLSPMV-GIDSKACHSA-N
MW306.37 g/mol
LogP2.50
Rot. Bonds5

About 2-[(E)-[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylideneamino]guanidine

2-[(E)-[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylideneamino]guanidine (PubChem CID 134157104) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is 2-[(E)-[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylideneamino]guanidine.

Molecular Properties

Compound Name2-[(E)-[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylideneamino]guanidine
PubChem CID134157104
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC Name2-[(E)-[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylideneamino]guanidine
SMILESCc1ccc(C(=O)/C=C/c2ccc(/C=N/N=C(N)N)cc2)cc1
InChIInChI=1S/C18H18N4O/c1-13-2-9-16(10-3-13)17(23)11-8-14-4-6-15(7-5-14)12-21-22-18(19)20/h2-12H,1H3,(H4,19,20,22)/b11-8+,21-12+
InChIKeyJZMIOTNFRLSPMV-GIDSKACHSA-N
XLogP2.50
TPSA93.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(diaminomethylidenehydrazinylidene)methyl]phenyl]prop-2-enoic acid
CID 54041306
bis(bis(4-methylphenyl)diazene);bis((E)-1,3-bis(4-methylphenyl)prop-2-en-1-one)
CID 159108688
(E)-1,3-bis(4-methylphenyl)prop-2-en-1-one;diiodovanadium
CID 161393105
1-N',2-N'-bis[(Z)-(4-methylphenyl)methylideneamino]ethanediimidamide
CID 171376890
3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 3733090
4-[(Z)-(diaminomethylidenehydrazinylidene)methyl]benzoic acid
CID 5356929
3-(4-azidophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 54106936
(Z)-3-(4-methylphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 12643319
[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate
CID 5088278
2-hydroxy-5-[3-(4-methylphenyl)prop-2-enoyl]benzamide
CID 174963027
(Z)-3-(4-ethoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 92913105
(Z)-3-(3,4-dichlorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 54602092

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylideneamino]guanidine?
The IUPAC name of 2-[(E)-[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylideneamino]guanidine (CID 134157104) is 2-[(E)-[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylideneamino]guanidine.
What is the SMILES notation for 2-[(E)-[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylideneamino]guanidine?
The canonical SMILES for 2-[(E)-[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylideneamino]guanidine is Cc1ccc(C(=O)/C=C/c2ccc(/C=N/N=C(N)N)cc2)cc1.
What is the InChIKey of 2-[(E)-[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylideneamino]guanidine?
The InChIKey is JZMIOTNFRLSPMV-GIDSKACHSA-N. The full InChI is InChI=1S/C18H18N4O/c1-13-2-9-16(10-3-13)17(23)11-8-14-4-6-15(7-5-14)12-21-22-18(19)20/h2-12H,1H3,(H4,19,20,22)/b11-8+,21-12+.
What are the key properties of 2-[(E)-[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylideneamino]guanidine?
2-[(E)-[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylideneamino]guanidine has a molecular weight of 306.37 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylideneamino]guanidine is sourced from PubChem (CID 134157104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).