1-(3,5-dimethylphenyl)-2-(3-methyl-2-pyridin-3-ylbutyl)guanidine

C19H26N4 — CID 111911286

IUPAC1-(3,5-dimethylphenyl)-2-(3-methyl-2-pyridin-3-ylbutyl)guanidine
SMILESCc1cc(C)cc(N/C(N)=N/CC(c2cccnc2)C(C)C)c1
InChIInChI=1S/C19H26N4/c1-13(2)18(16-6-5-7-21-11-16)12-22-19(20)23-17-9-14(3)8-15(4)10-17/h5-11,13,18H,12H2,1-4H3,(H3,20,22,23)
InChIKeyPGLYOIACBQLZSK-UHFFFAOYSA-N
MW310.45 g/mol
LogP3.86
Rot. Bonds5

About 1-(3,5-dimethylphenyl)-2-(3-methyl-2-pyridin-3-ylbutyl)guanidine

1-(3,5-dimethylphenyl)-2-(3-methyl-2-pyridin-3-ylbutyl)guanidine (PubChem CID 111911286) has the molecular formula C19H26N4 and a molecular weight of 310.45 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-2-(3-methyl-2-pyridin-3-ylbutyl)guanidine.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-2-(3-methyl-2-pyridin-3-ylbutyl)guanidine
PubChem CID111911286
Molecular FormulaC19H26N4
Molecular Weight310.45 g/mol
Exact Mass310.22
IUPAC Name1-(3,5-dimethylphenyl)-2-(3-methyl-2-pyridin-3-ylbutyl)guanidine
SMILESCc1cc(C)cc(N/C(N)=N/CC(c2cccnc2)C(C)C)c1
InChIInChI=1S/C19H26N4/c1-13(2)18(16-6-5-7-21-11-16)12-22-19(20)23-17-9-14(3)8-15(4)10-17/h5-11,13,18H,12H2,1-4H3,(H3,20,22,23)
InChIKeyPGLYOIACBQLZSK-UHFFFAOYSA-N
XLogP3.86
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.45
LogP ≤ 53.86
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-2-(3-methyl-2-pyridin-3-ylbutyl)guanidine?
The IUPAC name of 1-(3,5-dimethylphenyl)-2-(3-methyl-2-pyridin-3-ylbutyl)guanidine (CID 111911286) is 1-(3,5-dimethylphenyl)-2-(3-methyl-2-pyridin-3-ylbutyl)guanidine.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-2-(3-methyl-2-pyridin-3-ylbutyl)guanidine?
The canonical SMILES for 1-(3,5-dimethylphenyl)-2-(3-methyl-2-pyridin-3-ylbutyl)guanidine is Cc1cc(C)cc(N/C(N)=N/CC(c2cccnc2)C(C)C)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-2-(3-methyl-2-pyridin-3-ylbutyl)guanidine?
The InChIKey is PGLYOIACBQLZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4/c1-13(2)18(16-6-5-7-21-11-16)12-22-19(20)23-17-9-14(3)8-15(4)10-17/h5-11,13,18H,12H2,1-4H3,(H3,20,22,23).
What are the key properties of 1-(3,5-dimethylphenyl)-2-(3-methyl-2-pyridin-3-ylbutyl)guanidine?
1-(3,5-dimethylphenyl)-2-(3-methyl-2-pyridin-3-ylbutyl)guanidine has a molecular weight of 310.45 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-2-(3-methyl-2-pyridin-3-ylbutyl)guanidine is sourced from PubChem (CID 111911286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).