2-methyl-1-(5-methylhexan-2-yl)-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine

C16H31N5 — CID 111203428

IUPAC2-methyl-1-(5-methylhexan-2-yl)-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
SMILESC/N=C(/NCCCn1cc(C)cn1)NC(C)CCC(C)C
InChIInChI=1S/C16H31N5/c1-13(2)7-8-15(4)20-16(17-5)18-9-6-10-21-12-14(3)11-19-21/h11-13,15H,6-10H2,1-5H3,(H2,17,18,20)
InChIKeyFADWNLXFSZPGTD-UHFFFAOYSA-N
MW293.46 g/mol
LogP2.57
Rot. Bonds8

About 2-methyl-1-(5-methylhexan-2-yl)-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine

2-methyl-1-(5-methylhexan-2-yl)-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine (PubChem CID 111203428) has the molecular formula C16H31N5 and a molecular weight of 293.46 g/mol. Its IUPAC name is 2-methyl-1-(5-methylhexan-2-yl)-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(5-methylhexan-2-yl)-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
PubChem CID111203428
Molecular FormulaC16H31N5
Molecular Weight293.46 g/mol
Exact Mass293.26
IUPAC Name2-methyl-1-(5-methylhexan-2-yl)-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
SMILESC/N=C(/NCCCn1cc(C)cn1)NC(C)CCC(C)C
InChIInChI=1S/C16H31N5/c1-13(2)7-8-15(4)20-16(17-5)18-9-6-10-21-12-14(3)11-19-21/h11-13,15H,6-10H2,1-5H3,(H2,17,18,20)
InChIKeyFADWNLXFSZPGTD-UHFFFAOYSA-N
XLogP2.57
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.46
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-methyl-1-(5-methylhexan-2-yl)-3-[3-(4-methylpyrazol-1-yl)propyl]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-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
CID 110998731
1-ethyl-3-(5-methylhexan-2-yl)-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
CID 111204333
1-ethyl-3-(5-methylhexan-2-yl)-2-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide
CID 111762856
2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-(2-phenylpropyl)guanidine
CID 111343485
2-methyl-1-(6-methylheptan-2-yl)-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111172967
2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981238
1-(3-imidazol-1-ylpropyl)-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111203438
2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-(3-phenoxypropyl)guanidine
CID 111418875
1-(3-butoxypropyl)-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
CID 111239125
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide
CID 111768580
1-butyl-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide
CID 111761388
2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198801

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(5-methylhexan-2-yl)-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine?
The IUPAC name of 2-methyl-1-(5-methylhexan-2-yl)-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine (CID 111203428) is 2-methyl-1-(5-methylhexan-2-yl)-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine.
What is the SMILES notation for 2-methyl-1-(5-methylhexan-2-yl)-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine?
The canonical SMILES for 2-methyl-1-(5-methylhexan-2-yl)-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine is C/N=C(/NCCCn1cc(C)cn1)NC(C)CCC(C)C.
What is the InChIKey of 2-methyl-1-(5-methylhexan-2-yl)-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine?
The InChIKey is FADWNLXFSZPGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5/c1-13(2)7-8-15(4)20-16(17-5)18-9-6-10-21-12-14(3)11-19-21/h11-13,15H,6-10H2,1-5H3,(H2,17,18,20).
What are the key properties of 2-methyl-1-(5-methylhexan-2-yl)-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine?
2-methyl-1-(5-methylhexan-2-yl)-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine has a molecular weight of 293.46 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(5-methylhexan-2-yl)-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine is sourced from PubChem (CID 111203428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).