2-[2-(3-chloro-4-propan-2-yloxyphenyl)ethyl]-1-(diaminomethylidene)guanidine

C13H20ClN5O — CID 2896331

IUPAC2-[2-(3-chloro-4-propan-2-yloxyphenyl)ethyl]-1-(diaminomethylidene)guanidine
SMILESCC(C)Oc1ccc(CC/N=C(\N)N=C(N)N)cc1Cl
InChIInChI=1S/C13H20ClN5O/c1-8(2)20-11-4-3-9(7-10(11)14)5-6-18-13(17)19-12(15)16/h3-4,7-8H,5-6H2,1-2H3,(H6,15,16,17,18,19)
InChIKeyQGLOSACVRFOWPU-UHFFFAOYSA-N
MW297.79 g/mol
LogP1.26
Rot. Bonds5

About 2-[2-(3-chloro-4-propan-2-yloxyphenyl)ethyl]-1-(diaminomethylidene)guanidine

2-[2-(3-chloro-4-propan-2-yloxyphenyl)ethyl]-1-(diaminomethylidene)guanidine (PubChem CID 2896331) has the molecular formula C13H20ClN5O and a molecular weight of 297.79 g/mol. Its IUPAC name is 2-[2-(3-chloro-4-propan-2-yloxyphenyl)ethyl]-1-(diaminomethylidene)guanidine.

Molecular Properties

Compound Name2-[2-(3-chloro-4-propan-2-yloxyphenyl)ethyl]-1-(diaminomethylidene)guanidine
PubChem CID2896331
Molecular FormulaC13H20ClN5O
Molecular Weight297.79 g/mol
Exact Mass297.14
IUPAC Name2-[2-(3-chloro-4-propan-2-yloxyphenyl)ethyl]-1-(diaminomethylidene)guanidine
SMILESCC(C)Oc1ccc(CC/N=C(\N)N=C(N)N)cc1Cl
InChIInChI=1S/C13H20ClN5O/c1-8(2)20-11-4-3-9(7-10(11)14)5-6-18-13(17)19-12(15)16/h3-4,7-8H,5-6H2,1-2H3,(H6,15,16,17,18,19)
InChIKeyQGLOSACVRFOWPU-UHFFFAOYSA-N
XLogP1.26
TPSA112.01 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

1-(diaminomethylidene)-2-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydrochloride
CID 11358539
2-[2-(3-methyl-4-propan-2-yloxyphenyl)ethyl]guanidine
CID 112518124
2-[(3-chloro-4-ethoxyphenyl)methyl]-1-(diaminomethylidene)guanidine;hydrochloride
CID 11957305
1-(3-chloro-4-propan-2-yloxyphenyl)propan-2-one
CID 82494710
3-(3-chloro-4-propan-2-yloxyphenyl)-2-methylpropanoic acid
CID 83549965
ethyl (1E)-N-[(3-chloro-4-propan-2-yloxyphenyl)methoxy]ethanimidate
CID 169061013
3-chloro-N'-hydroxy-4-propan-2-yloxybenzenecarboximidamide
CID 59556565
(2S)-1-[(3-chloro-4-propan-2-yloxyphenyl)methylamino]propan-2-ol
CID 51996926
2-chloro-N'-(3-chloro-4-propan-2-yloxyphenyl)ethanimidamide
CID 169368709
2-(4-but-3-en-2-yloxy-3-chlorophenyl)ethanamine
CID 62384351
2-[2-(4-chloro-2-methoxyphenyl)ethyl]-1-(diaminomethylidene)guanidine;hydrochloride
CID 162339868
N-(2-aminoethyl)-2-(3-chloro-4-propan-2-yloxyphenyl)acetamide
CID 95474116

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-4-propan-2-yloxyphenyl)ethyl]-1-(diaminomethylidene)guanidine?
The IUPAC name of 2-[2-(3-chloro-4-propan-2-yloxyphenyl)ethyl]-1-(diaminomethylidene)guanidine (CID 2896331) is 2-[2-(3-chloro-4-propan-2-yloxyphenyl)ethyl]-1-(diaminomethylidene)guanidine.
What is the SMILES notation for 2-[2-(3-chloro-4-propan-2-yloxyphenyl)ethyl]-1-(diaminomethylidene)guanidine?
The canonical SMILES for 2-[2-(3-chloro-4-propan-2-yloxyphenyl)ethyl]-1-(diaminomethylidene)guanidine is CC(C)Oc1ccc(CC/N=C(\N)N=C(N)N)cc1Cl.
What is the InChIKey of 2-[2-(3-chloro-4-propan-2-yloxyphenyl)ethyl]-1-(diaminomethylidene)guanidine?
The InChIKey is QGLOSACVRFOWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN5O/c1-8(2)20-11-4-3-9(7-10(11)14)5-6-18-13(17)19-12(15)16/h3-4,7-8H,5-6H2,1-2H3,(H6,15,16,17,18,19).
What are the key properties of 2-[2-(3-chloro-4-propan-2-yloxyphenyl)ethyl]-1-(diaminomethylidene)guanidine?
2-[2-(3-chloro-4-propan-2-yloxyphenyl)ethyl]-1-(diaminomethylidene)guanidine has a molecular weight of 297.79 g/mol, XLogP of 1.26, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-4-propan-2-yloxyphenyl)ethyl]-1-(diaminomethylidene)guanidine is sourced from PubChem (CID 2896331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).