1-cyano-3-(3,5-dichlorophenyl)-2-(3,3-dimethylbutan-2-yl)guanidine

C14H18Cl2N4 — CID 10757544

IUPAC1-cyano-3-(3,5-dichlorophenyl)-2-(3,3-dimethylbutan-2-yl)guanidine
SMILESCC(/N=C(\NC#N)Nc1cc(Cl)cc(Cl)c1)C(C)(C)C
InChIInChI=1S/C14H18Cl2N4/c1-9(14(2,3)4)19-13(18-8-17)20-12-6-10(15)5-11(16)7-12/h5-7,9H,1-4H3,(H2,18,19,20)
InChIKeyOUHPKDMAKJBWLM-UHFFFAOYSA-N
MW313.23 g/mol
LogP4.27
Rot. Bonds2

About 1-cyano-3-(3,5-dichlorophenyl)-2-(3,3-dimethylbutan-2-yl)guanidine

1-cyano-3-(3,5-dichlorophenyl)-2-(3,3-dimethylbutan-2-yl)guanidine (PubChem CID 10757544) has the molecular formula C14H18Cl2N4 and a molecular weight of 313.23 g/mol. Its IUPAC name is 1-cyano-3-(3,5-dichlorophenyl)-2-(3,3-dimethylbutan-2-yl)guanidine.

Molecular Properties

Compound Name1-cyano-3-(3,5-dichlorophenyl)-2-(3,3-dimethylbutan-2-yl)guanidine
PubChem CID10757544
Molecular FormulaC14H18Cl2N4
Molecular Weight313.23 g/mol
Exact Mass312.09
IUPAC Name1-cyano-3-(3,5-dichlorophenyl)-2-(3,3-dimethylbutan-2-yl)guanidine
SMILESCC(/N=C(\NC#N)Nc1cc(Cl)cc(Cl)c1)C(C)(C)C
InChIInChI=1S/C14H18Cl2N4/c1-9(14(2,3)4)19-13(18-8-17)20-12-6-10(15)5-11(16)7-12/h5-7,9H,1-4H3,(H2,18,19,20)
InChIKeyOUHPKDMAKJBWLM-UHFFFAOYSA-N
XLogP4.27
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.23
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-(3,5-dichlorophenyl)-2-(3,3-dimethylbutan-2-yl)guanidine?
The IUPAC name of 1-cyano-3-(3,5-dichlorophenyl)-2-(3,3-dimethylbutan-2-yl)guanidine (CID 10757544) is 1-cyano-3-(3,5-dichlorophenyl)-2-(3,3-dimethylbutan-2-yl)guanidine.
What is the SMILES notation for 1-cyano-3-(3,5-dichlorophenyl)-2-(3,3-dimethylbutan-2-yl)guanidine?
The canonical SMILES for 1-cyano-3-(3,5-dichlorophenyl)-2-(3,3-dimethylbutan-2-yl)guanidine is CC(/N=C(\NC#N)Nc1cc(Cl)cc(Cl)c1)C(C)(C)C.
What is the InChIKey of 1-cyano-3-(3,5-dichlorophenyl)-2-(3,3-dimethylbutan-2-yl)guanidine?
The InChIKey is OUHPKDMAKJBWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N4/c1-9(14(2,3)4)19-13(18-8-17)20-12-6-10(15)5-11(16)7-12/h5-7,9H,1-4H3,(H2,18,19,20).
What are the key properties of 1-cyano-3-(3,5-dichlorophenyl)-2-(3,3-dimethylbutan-2-yl)guanidine?
1-cyano-3-(3,5-dichlorophenyl)-2-(3,3-dimethylbutan-2-yl)guanidine has a molecular weight of 313.23 g/mol, XLogP of 4.27, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-(3,5-dichlorophenyl)-2-(3,3-dimethylbutan-2-yl)guanidine is sourced from PubChem (CID 10757544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).