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

C20H31N5O — CID 111403597

IUPAC2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[3-(1-phenylethoxy)propyl]guanidine
SMILESC/N=C(/NCCCOC(C)c1ccccc1)NCC(C)Cn1cccn1
InChIInChI=1S/C20H31N5O/c1-17(16-25-13-7-12-24-25)15-23-20(21-3)22-11-8-14-26-18(2)19-9-5-4-6-10-19/h4-7,9-10,12-13,17-18H,8,11,14-16H2,1-3H3,(H2,21,22,23)
InChIKeyJPWVJFZDHUHSJM-UHFFFAOYSA-N
MW357.50 g/mol
LogP2.85
Rot. Bonds10

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

2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[3-(1-phenylethoxy)propyl]guanidine (PubChem CID 111403597) has the molecular formula C20H31N5O and a molecular weight of 357.50 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[3-(1-phenylethoxy)propyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[3-(1-phenylethoxy)propyl]guanidine
PubChem CID111403597
Molecular FormulaC20H31N5O
Molecular Weight357.50 g/mol
Exact Mass357.25
IUPAC Name2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[3-(1-phenylethoxy)propyl]guanidine
SMILESC/N=C(/NCCCOC(C)c1ccccc1)NCC(C)Cn1cccn1
InChIInChI=1S/C20H31N5O/c1-17(16-25-13-7-12-24-25)15-23-20(21-3)22-11-8-14-26-18(2)19-9-5-4-6-10-19/h4-7,9-10,12-13,17-18H,8,11,14-16H2,1-3H3,(H2,21,22,23)
InChIKeyJPWVJFZDHUHSJM-UHFFFAOYSA-N
XLogP2.85
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.85
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'}

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Related Compounds

1-(3-methoxypropyl)-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 110976393
2-methyl-1-(4-methylpentyl)-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 111943453
1-ethyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403196
1-butyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111152101
1-benzyl-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 110954641
1-(3-methoxypropyl)-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 110976301
N-[3-[[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
CID 111403146
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403487
2-methyl-N-[2-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111403548
1-[3-(diethylamino)propyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403007
2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 111778918
2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 75369597

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[3-(1-phenylethoxy)propyl]guanidine?
The IUPAC name of 2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[3-(1-phenylethoxy)propyl]guanidine (CID 111403597) is 2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[3-(1-phenylethoxy)propyl]guanidine.
What is the SMILES notation for 2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[3-(1-phenylethoxy)propyl]guanidine?
The canonical SMILES for 2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[3-(1-phenylethoxy)propyl]guanidine is C/N=C(/NCCCOC(C)c1ccccc1)NCC(C)Cn1cccn1.
What is the InChIKey of 2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[3-(1-phenylethoxy)propyl]guanidine?
The InChIKey is JPWVJFZDHUHSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O/c1-17(16-25-13-7-12-24-25)15-23-20(21-3)22-11-8-14-26-18(2)19-9-5-4-6-10-19/h4-7,9-10,12-13,17-18H,8,11,14-16H2,1-3H3,(H2,21,22,23).
What are the key properties of 2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[3-(1-phenylethoxy)propyl]guanidine?
2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[3-(1-phenylethoxy)propyl]guanidine has a molecular weight of 357.50 g/mol, XLogP of 2.85, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[3-(1-phenylethoxy)propyl]guanidine is sourced from PubChem (CID 111403597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).