1-ethyl-3-(2-ethylhexyl)-2-[(2-methylpyrazol-3-yl)methyl]guanidine

C16H31N5 — CID 111127565

IUPAC1-ethyl-3-(2-ethylhexyl)-2-[(2-methylpyrazol-3-yl)methyl]guanidine
SMILESCCCCC(CC)CN/C(=N/Cc1ccnn1C)NCC
InChIInChI=1S/C16H31N5/c1-5-8-9-14(6-2)12-18-16(17-7-3)19-13-15-10-11-20-21(15)4/h10-11,14H,5-9,12-13H2,1-4H3,(H2,17,18,19)
InChIKeyDLBVWTBOMMIUSQ-UHFFFAOYSA-N
MW293.46 g/mol
LogP2.69
Rot. Bonds9

About 1-ethyl-3-(2-ethylhexyl)-2-[(2-methylpyrazol-3-yl)methyl]guanidine

1-ethyl-3-(2-ethylhexyl)-2-[(2-methylpyrazol-3-yl)methyl]guanidine (PubChem CID 111127565) has the molecular formula C16H31N5 and a molecular weight of 293.46 g/mol. Its IUPAC name is 1-ethyl-3-(2-ethylhexyl)-2-[(2-methylpyrazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-ethylhexyl)-2-[(2-methylpyrazol-3-yl)methyl]guanidine
PubChem CID111127565
Molecular FormulaC16H31N5
Molecular Weight293.46 g/mol
Exact Mass293.26
IUPAC Name1-ethyl-3-(2-ethylhexyl)-2-[(2-methylpyrazol-3-yl)methyl]guanidine
SMILESCCCCC(CC)CN/C(=N/Cc1ccnn1C)NCC
InChIInChI=1S/C16H31N5/c1-5-8-9-14(6-2)12-18-16(17-7-3)19-13-15-10-11-20-21(15)4/h10-11,14H,5-9,12-13H2,1-4H3,(H2,17,18,19)
InChIKeyDLBVWTBOMMIUSQ-UHFFFAOYSA-N
XLogP2.69
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.46
LogP ≤ 52.69
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'}

Analyze 1-ethyl-3-(2-ethylhexyl)-2-[(2-methylpyrazol-3-yl)methyl]guanidine 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-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111713170
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-pentylguanidine
CID 111128285
1-ethyl-2,3-bis[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111953417
1-(2-butoxyethyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111953409
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111954000
1-ethyl-3-(2-ethylhexyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111128015
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111693908
1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954911
1-(3,3-diphenylpropyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111233679
1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111953786
1-(2-anilino-3-methylbutyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954365
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981664

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-ethylhexyl)-2-[(2-methylpyrazol-3-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-ethylhexyl)-2-[(2-methylpyrazol-3-yl)methyl]guanidine (CID 111127565) is 1-ethyl-3-(2-ethylhexyl)-2-[(2-methylpyrazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-ethylhexyl)-2-[(2-methylpyrazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-ethylhexyl)-2-[(2-methylpyrazol-3-yl)methyl]guanidine is CCCCC(CC)CN/C(=N/Cc1ccnn1C)NCC.
What is the InChIKey of 1-ethyl-3-(2-ethylhexyl)-2-[(2-methylpyrazol-3-yl)methyl]guanidine?
The InChIKey is DLBVWTBOMMIUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5/c1-5-8-9-14(6-2)12-18-16(17-7-3)19-13-15-10-11-20-21(15)4/h10-11,14H,5-9,12-13H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-ethyl-3-(2-ethylhexyl)-2-[(2-methylpyrazol-3-yl)methyl]guanidine?
1-ethyl-3-(2-ethylhexyl)-2-[(2-methylpyrazol-3-yl)methyl]guanidine has a molecular weight of 293.46 g/mol, XLogP of 2.69, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-ethylhexyl)-2-[(2-methylpyrazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111127565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).