1-(4-butan-2-ylphenyl)-2-[[2-(dimethylamino)-3-pyridinyl]methyl]guanidine

C19H27N5 — CID 111055937

IUPAC1-(4-butan-2-ylphenyl)-2-[[2-(dimethylamino)-3-pyridinyl]methyl]guanidine
SMILESCCC(C)c1ccc(N/C(N)=N/Cc2cccnc2N(C)C)cc1
InChIInChI=1S/C19H27N5/c1-5-14(2)15-8-10-17(11-9-15)23-19(20)22-13-16-7-6-12-21-18(16)24(3)4/h6-12,14H,5,13H2,1-4H3,(H3,20,22,23)
InChIKeyIZRFKYIZZHTTFI-UHFFFAOYSA-N
MW325.46 g/mol
LogP3.59
Rot. Bonds6

About 1-(4-butan-2-ylphenyl)-2-[[2-(dimethylamino)-3-pyridinyl]methyl]guanidine

1-(4-butan-2-ylphenyl)-2-[[2-(dimethylamino)-3-pyridinyl]methyl]guanidine (PubChem CID 111055937) has the molecular formula C19H27N5 and a molecular weight of 325.46 g/mol. Its IUPAC name is 1-(4-butan-2-ylphenyl)-2-[[2-(dimethylamino)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-(4-butan-2-ylphenyl)-2-[[2-(dimethylamino)-3-pyridinyl]methyl]guanidine
PubChem CID111055937
Molecular FormulaC19H27N5
Molecular Weight325.46 g/mol
Exact Mass325.23
IUPAC Name1-(4-butan-2-ylphenyl)-2-[[2-(dimethylamino)-3-pyridinyl]methyl]guanidine
SMILESCCC(C)c1ccc(N/C(N)=N/Cc2cccnc2N(C)C)cc1
InChIInChI=1S/C19H27N5/c1-5-14(2)15-8-10-17(11-9-15)23-19(20)22-13-16-7-6-12-21-18(16)24(3)4/h6-12,14H,5,13H2,1-4H3,(H3,20,22,23)
InChIKeyIZRFKYIZZHTTFI-UHFFFAOYSA-N
XLogP3.59
TPSA66.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111055962
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111055971
1-(4-butan-2-ylphenyl)-2-ethylguanidine
CID 111023947
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide
CID 111621923
1-(2,5-diethoxyphenyl)-2-[[2-(dimethylamino)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111055998
1-(4-butan-2-ylphenyl)-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111023000
1-(4-butan-2-ylphenyl)-2-[(2-methyltetrazol-5-yl)methyl]guanidine;hydroiodide
CID 120603191
1-(4-butan-2-ylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111065253
1-(4-butan-2-ylphenyl)-2-[(6-methoxy-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111087763
1-(4-butan-2-ylphenyl)-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111052576
1-(4-butan-2-ylphenyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111063303
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1,1,3,3-tetramethylguanidine
CID 111055975

Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-ylphenyl)-2-[[2-(dimethylamino)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-(4-butan-2-ylphenyl)-2-[[2-(dimethylamino)-3-pyridinyl]methyl]guanidine (CID 111055937) is 1-(4-butan-2-ylphenyl)-2-[[2-(dimethylamino)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-(4-butan-2-ylphenyl)-2-[[2-(dimethylamino)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-(4-butan-2-ylphenyl)-2-[[2-(dimethylamino)-3-pyridinyl]methyl]guanidine is CCC(C)c1ccc(N/C(N)=N/Cc2cccnc2N(C)C)cc1.
What is the InChIKey of 1-(4-butan-2-ylphenyl)-2-[[2-(dimethylamino)-3-pyridinyl]methyl]guanidine?
The InChIKey is IZRFKYIZZHTTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5/c1-5-14(2)15-8-10-17(11-9-15)23-19(20)22-13-16-7-6-12-21-18(16)24(3)4/h6-12,14H,5,13H2,1-4H3,(H3,20,22,23).
What are the key properties of 1-(4-butan-2-ylphenyl)-2-[[2-(dimethylamino)-3-pyridinyl]methyl]guanidine?
1-(4-butan-2-ylphenyl)-2-[[2-(dimethylamino)-3-pyridinyl]methyl]guanidine has a molecular weight of 325.46 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-ylphenyl)-2-[[2-(dimethylamino)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111055937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).