2-methyl-1-[(3-methylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine

C16H23N5 — CID 111901025

IUPAC2-methyl-1-[(3-methylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
SMILESC/N=C(\NCCCn1cccn1)NCc1cccc(C)c1
InChIInChI=1S/C16H23N5/c1-14-6-3-7-15(12-14)13-19-16(17-2)18-8-4-10-21-11-5-9-20-21/h3,5-7,9,11-12H,4,8,10,13H2,1-2H3,(H2,17,18,19)
InChIKeyIUGGJOROTZKHEI-UHFFFAOYSA-N
MW285.40 g/mol
LogP1.95
Rot. Bonds6

About 2-methyl-1-[(3-methylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine

2-methyl-1-[(3-methylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine (PubChem CID 111901025) has the molecular formula C16H23N5 and a molecular weight of 285.40 g/mol. Its IUPAC name is 2-methyl-1-[(3-methylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[(3-methylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
PubChem CID111901025
Molecular FormulaC16H23N5
Molecular Weight285.40 g/mol
Exact Mass285.20
IUPAC Name2-methyl-1-[(3-methylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
SMILESC/N=C(\NCCCn1cccn1)NCc1cccc(C)c1
InChIInChI=1S/C16H23N5/c1-14-6-3-7-15(12-14)13-19-16(17-2)18-8-4-10-21-11-5-9-20-21/h3,5-7,9,11-12H,4,8,10,13H2,1-2H3,(H2,17,18,19)
InChIKeyIUGGJOROTZKHEI-UHFFFAOYSA-N
XLogP1.95
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.40
LogP ≤ 51.95
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'}

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Related Compounds

2-methyl-1-[2-(3-methylphenyl)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111903643
2-methyl-1-[(3-methylphenyl)methyl]-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
CID 111900843
2-methyl-1-[(4-methylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111244602
N-methyl-3-[[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]methyl]benzamide
CID 111903715
2-methyl-1-[(3-methylphenyl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111850782
2-methyl-1-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111904295
2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111366827
1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111903720
2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111903853
1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111903672
1-butyl-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111150795
2-methyl-N-[3-[[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111904275

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-methylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine?
The IUPAC name of 2-methyl-1-[(3-methylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine (CID 111901025) is 2-methyl-1-[(3-methylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine.
What is the SMILES notation for 2-methyl-1-[(3-methylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine?
The canonical SMILES for 2-methyl-1-[(3-methylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine is C/N=C(\NCCCn1cccn1)NCc1cccc(C)c1.
What is the InChIKey of 2-methyl-1-[(3-methylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine?
The InChIKey is IUGGJOROTZKHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5/c1-14-6-3-7-15(12-14)13-19-16(17-2)18-8-4-10-21-11-5-9-20-21/h3,5-7,9,11-12H,4,8,10,13H2,1-2H3,(H2,17,18,19).
What are the key properties of 2-methyl-1-[(3-methylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine?
2-methyl-1-[(3-methylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine has a molecular weight of 285.40 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-methylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine is sourced from PubChem (CID 111901025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).