1-(diaminomethylidene)-3-(2,6-dichlorophenyl)-2-(2-phenylethyl)guanidine

C16H17Cl2N5 — CID 53386350

IUPAC1-(diaminomethylidene)-3-(2,6-dichlorophenyl)-2-(2-phenylethyl)guanidine
SMILESNC(N)=N/C(=N\CCc1ccccc1)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C16H17Cl2N5/c17-12-7-4-8-13(18)14(12)22-16(23-15(19)20)21-10-9-11-5-2-1-3-6-11/h1-8H,9-10H2,(H5,19,20,21,22,23)
InChIKeyUKDDAGGLUJNOFT-UHFFFAOYSA-N
MW350.25 g/mol
LogP3.28
Rot. Bonds4

About 1-(diaminomethylidene)-3-(2,6-dichlorophenyl)-2-(2-phenylethyl)guanidine

1-(diaminomethylidene)-3-(2,6-dichlorophenyl)-2-(2-phenylethyl)guanidine (PubChem CID 53386350) has the molecular formula C16H17Cl2N5 and a molecular weight of 350.25 g/mol. Its IUPAC name is 1-(diaminomethylidene)-3-(2,6-dichlorophenyl)-2-(2-phenylethyl)guanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-3-(2,6-dichlorophenyl)-2-(2-phenylethyl)guanidine
PubChem CID53386350
Molecular FormulaC16H17Cl2N5
Molecular Weight350.25 g/mol
Exact Mass349.09
IUPAC Name1-(diaminomethylidene)-3-(2,6-dichlorophenyl)-2-(2-phenylethyl)guanidine
SMILESNC(N)=N/C(=N\CCc1ccccc1)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C16H17Cl2N5/c17-12-7-4-8-13(18)14(12)22-16(23-15(19)20)21-10-9-11-5-2-1-3-6-11/h1-8H,9-10H2,(H5,19,20,21,22,23)
InChIKeyUKDDAGGLUJNOFT-UHFFFAOYSA-N
XLogP3.28
TPSA88.79 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.25
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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-(4-bromophenyl)-3-(diaminomethylidene)-2-(2-phenylethyl)guanidine;hydrochloride
CID 130442351
1-cyclohexyl-3-(diaminomethylidene)-2-(2-phenylethyl)guanidine;hydrochloride
CID 53307935
1-[amino-(diaminomethylideneamino)methylidene]-2-(2-phenylethyl)guanidine
CID 154046017
1-(diaminomethylidene)-2-(2-phenylethyl)guanidine;hydron;chloride
CID 657277
(1E)-1-[amino-(4-chloroanilino)methylidene]-2-(2-phenylethyl)guanidine
CID 134125827
1-[N'-[2-(2,6-dichlorophenyl)propan-2-yl]carbamimidoyl]-2-(2-phenylethyl)guanidine
CID 21492941
1-amino-2-(2-phenylethyl)guanidine;hydroiodide
CID 158954374
N'-(2-phenylethyl)carbamimidoselenoic acid;hydrobromide
CID 173065239
1-[2-(3-chlorophenyl)ethyl]-2-(2-phenylethyl)guanidine;hydroiodide
CID 111031333
1,2-bis(2-phenylethyl)guanidine
CID 111022877
2-[2-(2,6-dichlorophenyl)ethyl]guanidine;hydroiodide
CID 51131579
N-(2-amino-6-chlorophenyl)-3-phenylpropanamide
CID 62084084

Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-3-(2,6-dichlorophenyl)-2-(2-phenylethyl)guanidine?
The IUPAC name of 1-(diaminomethylidene)-3-(2,6-dichlorophenyl)-2-(2-phenylethyl)guanidine (CID 53386350) is 1-(diaminomethylidene)-3-(2,6-dichlorophenyl)-2-(2-phenylethyl)guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-3-(2,6-dichlorophenyl)-2-(2-phenylethyl)guanidine?
The canonical SMILES for 1-(diaminomethylidene)-3-(2,6-dichlorophenyl)-2-(2-phenylethyl)guanidine is NC(N)=N/C(=N\CCc1ccccc1)Nc1c(Cl)cccc1Cl.
What is the InChIKey of 1-(diaminomethylidene)-3-(2,6-dichlorophenyl)-2-(2-phenylethyl)guanidine?
The InChIKey is UKDDAGGLUJNOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2N5/c17-12-7-4-8-13(18)14(12)22-16(23-15(19)20)21-10-9-11-5-2-1-3-6-11/h1-8H,9-10H2,(H5,19,20,21,22,23).
What are the key properties of 1-(diaminomethylidene)-3-(2,6-dichlorophenyl)-2-(2-phenylethyl)guanidine?
1-(diaminomethylidene)-3-(2,6-dichlorophenyl)-2-(2-phenylethyl)guanidine has a molecular weight of 350.25 g/mol, XLogP of 3.28, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-3-(2,6-dichlorophenyl)-2-(2-phenylethyl)guanidine is sourced from PubChem (CID 53386350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).