1-(diaminomethylidene)-2-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]guanidine

C18H23N7O — CID 168601488

IUPAC1-(diaminomethylidene)-2-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]guanidine
SMILESNC(N)=N/C(N)=N/c1ccc(N2CCN(c3ccc(O)cc3)CC2)cc1
InChIInChI=1S/C18H23N7O/c19-17(20)23-18(21)22-13-1-3-14(4-2-13)24-9-11-25(12-10-24)15-5-7-16(26)8-6-15/h1-8,26H,9-12H2,(H6,19,20,21,22,23)
InChIKeyOVGXXFWBMYUPRS-UHFFFAOYSA-N
MW353.43 g/mol
LogP0.94
Rot. Bonds3

About 1-(diaminomethylidene)-2-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]guanidine

1-(diaminomethylidene)-2-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]guanidine (PubChem CID 168601488) has the molecular formula C18H23N7O and a molecular weight of 353.43 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]guanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]guanidine
PubChem CID168601488
Molecular FormulaC18H23N7O
Molecular Weight353.43 g/mol
Exact Mass353.20
IUPAC Name1-(diaminomethylidene)-2-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]guanidine
SMILESNC(N)=N/C(N)=N/c1ccc(N2CCN(c3ccc(O)cc3)CC2)cc1
InChIInChI=1S/C18H23N7O/c19-17(20)23-18(21)22-13-1-3-14(4-2-13)24-9-11-25(12-10-24)15-5-7-16(26)8-6-15/h1-8,26H,9-12H2,(H6,19,20,21,22,23)
InChIKeyOVGXXFWBMYUPRS-UHFFFAOYSA-N
XLogP0.94
TPSA129.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(diaminomethylidene)-2-[4-[4-(2-fluorophenyl)piperazin-1-yl]phenyl]guanidine
CID 168606003
2-[4-(4-benzylpiperazin-1-yl)phenyl]-1-(diaminomethylidene)guanidine
CID 168604933
1-(diaminomethylidene)-2-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]guanidine
CID 168604194
2-(4-bromophenyl)-1-(diaminomethylidene)guanidine
CID 29665
1-(diaminomethylidene)-2-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]guanidine
CID 168604366
1-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168602367
1-(diaminomethylidene)-2-[4-(5-morpholin-4-yl-6-oxo-2,3-dihydropyridin-1-yl)phenyl]guanidine
CID 168606000
bis(2-(4-chlorophenyl)-1-(diaminomethylidene)guanidine);cyclohexane
CID 70021727
1-(diaminomethylidene)-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]guanidine
CID 168603417
4-(4-phosphanylpiperazin-1-yl)phenol
CID 129203911
2-[4-(4-acetylpiperazin-1-yl)phenyl]guanidine;nitric acid
CID 67269414
1-(diaminomethylidene)-2-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]guanidine
CID 168603102

Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-2-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]guanidine?
The IUPAC name of 1-(diaminomethylidene)-2-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]guanidine (CID 168601488) is 1-(diaminomethylidene)-2-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-2-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]guanidine?
The canonical SMILES for 1-(diaminomethylidene)-2-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]guanidine is NC(N)=N/C(N)=N/c1ccc(N2CCN(c3ccc(O)cc3)CC2)cc1.
What is the InChIKey of 1-(diaminomethylidene)-2-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]guanidine?
The InChIKey is OVGXXFWBMYUPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O/c19-17(20)23-18(21)22-13-1-3-14(4-2-13)24-9-11-25(12-10-24)15-5-7-16(26)8-6-15/h1-8,26H,9-12H2,(H6,19,20,21,22,23).
What are the key properties of 1-(diaminomethylidene)-2-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]guanidine?
1-(diaminomethylidene)-2-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]guanidine has a molecular weight of 353.43 g/mol, XLogP of 0.94, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]guanidine is sourced from PubChem (CID 168601488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).