1-(3-ethylphenyl)-1-(2-propan-2-ylphenyl)guanidine

C18H23N3 — CID 67573599

IUPAC1-(3-ethylphenyl)-1-(2-propan-2-ylphenyl)guanidine
SMILES[H]/N=C(\N)N(c1cccc(CC)c1)c1ccccc1C(C)C
InChIInChI=1S/C18H23N3/c1-4-14-8-7-9-15(12-14)21(18(19)20)17-11-6-5-10-16(17)13(2)3/h5-13H,4H2,1-3H3,(H3,19,20)
InChIKeyXSZKCPAGJTZZOA-UHFFFAOYSA-N
MW281.40 g/mol
LogP4.40
Rot. Bonds4

About 1-(3-ethylphenyl)-1-(2-propan-2-ylphenyl)guanidine

1-(3-ethylphenyl)-1-(2-propan-2-ylphenyl)guanidine (PubChem CID 67573599) has the molecular formula C18H23N3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 1-(3-ethylphenyl)-1-(2-propan-2-ylphenyl)guanidine.

Molecular Properties

Compound Name1-(3-ethylphenyl)-1-(2-propan-2-ylphenyl)guanidine
PubChem CID67573599
Molecular FormulaC18H23N3
Molecular Weight281.40 g/mol
Exact Mass281.19
IUPAC Name1-(3-ethylphenyl)-1-(2-propan-2-ylphenyl)guanidine
SMILES[H]/N=C(\N)N(c1cccc(CC)c1)c1ccccc1C(C)C
InChIInChI=1S/C18H23N3/c1-4-14-8-7-9-15(12-14)21(18(19)20)17-11-6-5-10-16(17)13(2)3/h5-13H,4H2,1-3H3,(H3,19,20)
InChIKeyXSZKCPAGJTZZOA-UHFFFAOYSA-N
XLogP4.40
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 54.40
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylphenyl)-1-(2-propan-2-ylphenyl)guanidine?
The IUPAC name of 1-(3-ethylphenyl)-1-(2-propan-2-ylphenyl)guanidine (CID 67573599) is 1-(3-ethylphenyl)-1-(2-propan-2-ylphenyl)guanidine.
What is the SMILES notation for 1-(3-ethylphenyl)-1-(2-propan-2-ylphenyl)guanidine?
The canonical SMILES for 1-(3-ethylphenyl)-1-(2-propan-2-ylphenyl)guanidine is [H]/N=C(\N)N(c1cccc(CC)c1)c1ccccc1C(C)C.
What is the InChIKey of 1-(3-ethylphenyl)-1-(2-propan-2-ylphenyl)guanidine?
The InChIKey is XSZKCPAGJTZZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3/c1-4-14-8-7-9-15(12-14)21(18(19)20)17-11-6-5-10-16(17)13(2)3/h5-13H,4H2,1-3H3,(H3,19,20).
What are the key properties of 1-(3-ethylphenyl)-1-(2-propan-2-ylphenyl)guanidine?
1-(3-ethylphenyl)-1-(2-propan-2-ylphenyl)guanidine has a molecular weight of 281.40 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylphenyl)-1-(2-propan-2-ylphenyl)guanidine is sourced from PubChem (CID 67573599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).