1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-octan-2-ylguanidine

C18H36N6 — CID 111793761

IUPAC1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-octan-2-ylguanidine
SMILESCCCCCCC(C)N/C(=N\C)NCC(c1cnn(C)c1)N(C)C
InChIInChI=1S/C18H36N6/c1-7-8-9-10-11-15(2)22-18(19-3)20-13-17(23(4)5)16-12-21-24(6)14-16/h12,14-15,17H,7-11,13H2,1-6H3,(H2,19,20,22)
InChIKeyDXKFIRDCXRNXAM-UHFFFAOYSA-N
MW336.53 g/mol
LogP2.55
Rot. Bonds10

About 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-octan-2-ylguanidine

1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-octan-2-ylguanidine (PubChem CID 111793761) has the molecular formula C18H36N6 and a molecular weight of 336.53 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-octan-2-ylguanidine.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-octan-2-ylguanidine
PubChem CID111793761
Molecular FormulaC18H36N6
Molecular Weight336.53 g/mol
Exact Mass336.30
IUPAC Name1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-octan-2-ylguanidine
SMILESCCCCCCC(C)N/C(=N\C)NCC(c1cnn(C)c1)N(C)C
InChIInChI=1S/C18H36N6/c1-7-8-9-10-11-15(2)22-18(19-3)20-13-17(23(4)5)16-12-21-24(6)14-16/h12,14-15,17H,7-11,13H2,1-6H3,(H2,19,20,22)
InChIKeyDXKFIRDCXRNXAM-UHFFFAOYSA-N
XLogP2.55
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.53
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-octan-2-ylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 111790752
1-cyclohexyl-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine
CID 111790294
1-benzyl-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine
CID 111790134
2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111792877
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-heptan-2-yl-2-methylguanidine
CID 111194924
1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111794999
1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
CID 111795489
1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-octan-2-ylguanidine
CID 111212981
1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine
CID 111796243
1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111798521
1-[2-(4-chlorophenyl)sulfanylethyl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine
CID 111797078
2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-octan-2-ylguanidine
CID 111212869

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-octan-2-ylguanidine?
The IUPAC name of 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-octan-2-ylguanidine (CID 111793761) is 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-octan-2-ylguanidine.
What is the SMILES notation for 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-octan-2-ylguanidine?
The canonical SMILES for 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-octan-2-ylguanidine is CCCCCCC(C)N/C(=N\C)NCC(c1cnn(C)c1)N(C)C.
What is the InChIKey of 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-octan-2-ylguanidine?
The InChIKey is DXKFIRDCXRNXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N6/c1-7-8-9-10-11-15(2)22-18(19-3)20-13-17(23(4)5)16-12-21-24(6)14-16/h12,14-15,17H,7-11,13H2,1-6H3,(H2,19,20,22).
What are the key properties of 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-octan-2-ylguanidine?
1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-octan-2-ylguanidine has a molecular weight of 336.53 g/mol, XLogP of 2.55, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-octan-2-ylguanidine is sourced from PubChem (CID 111793761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).