2-[4-(4-chlorophenoxy)-3-(hydroxymethyl)phenyl]-1-(diaminomethylidene)guanidine

C15H16ClN5O2 — CID 168604000

IUPAC2-[4-(4-chlorophenoxy)-3-(hydroxymethyl)phenyl]-1-(diaminomethylidene)guanidine
SMILESNC(N)=N/C(N)=N/c1ccc(Oc2ccc(Cl)cc2)c(CO)c1
InChIInChI=1S/C15H16ClN5O2/c16-10-1-4-12(5-2-10)23-13-6-3-11(7-9(13)8-22)20-15(19)21-14(17)18/h1-7,22H,8H2,(H6,17,18,19,20,21)
InChIKeyIGUOVQZZGFYUTH-UHFFFAOYSA-N
MW333.78 g/mol
LogP1.84
Rot. Bonds4

About 2-[4-(4-chlorophenoxy)-3-(hydroxymethyl)phenyl]-1-(diaminomethylidene)guanidine

2-[4-(4-chlorophenoxy)-3-(hydroxymethyl)phenyl]-1-(diaminomethylidene)guanidine (PubChem CID 168604000) has the molecular formula C15H16ClN5O2 and a molecular weight of 333.78 g/mol. Its IUPAC name is 2-[4-(4-chlorophenoxy)-3-(hydroxymethyl)phenyl]-1-(diaminomethylidene)guanidine.

Molecular Properties

Compound Name2-[4-(4-chlorophenoxy)-3-(hydroxymethyl)phenyl]-1-(diaminomethylidene)guanidine
PubChem CID168604000
Molecular FormulaC15H16ClN5O2
Molecular Weight333.78 g/mol
Exact Mass333.10
IUPAC Name2-[4-(4-chlorophenoxy)-3-(hydroxymethyl)phenyl]-1-(diaminomethylidene)guanidine
SMILESNC(N)=N/C(N)=N/c1ccc(Oc2ccc(Cl)cc2)c(CO)c1
InChIInChI=1S/C15H16ClN5O2/c16-10-1-4-12(5-2-10)23-13-6-3-11(7-9(13)8-22)20-15(19)21-14(17)18/h1-7,22H,8H2,(H6,17,18,19,20,21)
InChIKeyIGUOVQZZGFYUTH-UHFFFAOYSA-N
XLogP1.84
TPSA132.24 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

bis(2-(4-chlorophenyl)-1-(diaminomethylidene)guanidine);cyclohexane
CID 70021727
[4-chloro-2-(4-chlorophenoxy)phenyl]methanol
CID 86078233
[5-chloro-2-(4-fluoro-3-methylphenoxy)phenyl]methanol
CID 114846231
2-[[4-(4-chlorophenoxy)-3-(hydroxymethyl)anilino]methylidene]propanedinitrile
CID 168543610
1-(diaminomethylidene)-2-(4-ethoxyphenyl)guanidine
CID 29671
1-(diaminomethylidene)-2-(3,4-dichlorophenyl)guanidine;2,3-dihydroxybutanedioic acid
CID 50938838
[4-(4-chlorophenoxy)-5-fluoro-2-iodophenyl]methanol
CID 177062619
1-(diaminomethylidene)-2-[3-fluoro-4-(pyridin-4-ylmethoxy)phenyl]guanidine
CID 168605002
[2-(4-chlorophenoxy)-5-methylphenyl]methanamine
CID 107926488
4-[4-fluoro-2-(hydroxymethyl)phenoxy]benzamide
CID 43313468
[2-bromo-4-(4-chlorophenoxy)phenyl]methanol
CID 66738685
[5-chloro-2-(2-methoxyphenoxy)phenyl]methanol
CID 114846046

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenoxy)-3-(hydroxymethyl)phenyl]-1-(diaminomethylidene)guanidine?
The IUPAC name of 2-[4-(4-chlorophenoxy)-3-(hydroxymethyl)phenyl]-1-(diaminomethylidene)guanidine (CID 168604000) is 2-[4-(4-chlorophenoxy)-3-(hydroxymethyl)phenyl]-1-(diaminomethylidene)guanidine.
What is the SMILES notation for 2-[4-(4-chlorophenoxy)-3-(hydroxymethyl)phenyl]-1-(diaminomethylidene)guanidine?
The canonical SMILES for 2-[4-(4-chlorophenoxy)-3-(hydroxymethyl)phenyl]-1-(diaminomethylidene)guanidine is NC(N)=N/C(N)=N/c1ccc(Oc2ccc(Cl)cc2)c(CO)c1.
What is the InChIKey of 2-[4-(4-chlorophenoxy)-3-(hydroxymethyl)phenyl]-1-(diaminomethylidene)guanidine?
The InChIKey is IGUOVQZZGFYUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5O2/c16-10-1-4-12(5-2-10)23-13-6-3-11(7-9(13)8-22)20-15(19)21-14(17)18/h1-7,22H,8H2,(H6,17,18,19,20,21).
What are the key properties of 2-[4-(4-chlorophenoxy)-3-(hydroxymethyl)phenyl]-1-(diaminomethylidene)guanidine?
2-[4-(4-chlorophenoxy)-3-(hydroxymethyl)phenyl]-1-(diaminomethylidene)guanidine has a molecular weight of 333.78 g/mol, XLogP of 1.84, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenoxy)-3-(hydroxymethyl)phenyl]-1-(diaminomethylidene)guanidine is sourced from PubChem (CID 168604000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).