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

C18H27N5O — CID 111418875

IUPAC2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-(3-phenoxypropyl)guanidine
SMILESC/N=C(/NCCCOc1ccccc1)NCCCn1cc(C)cn1
InChIInChI=1S/C18H27N5O/c1-16-14-22-23(15-16)12-6-10-20-18(19-2)21-11-7-13-24-17-8-4-3-5-9-17/h3-5,8-9,14-15H,6-7,10-13H2,1-2H3,(H2,19,20,21)
InChIKeyPROWCQBADKWECU-UHFFFAOYSA-N
MW329.45 g/mol
LogP2.22
Rot. Bonds9

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

2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-(3-phenoxypropyl)guanidine (PubChem CID 111418875) has the molecular formula C18H27N5O and a molecular weight of 329.45 g/mol. Its IUPAC name is 2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-(3-phenoxypropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-(3-phenoxypropyl)guanidine
PubChem CID111418875
Molecular FormulaC18H27N5O
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC Name2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-(3-phenoxypropyl)guanidine
SMILESC/N=C(/NCCCOc1ccccc1)NCCCn1cc(C)cn1
InChIInChI=1S/C18H27N5O/c1-16-14-22-23(15-16)12-6-10-20-18(19-2)21-11-7-13-24-17-8-4-3-5-9-17/h3-5,8-9,14-15H,6-7,10-13H2,1-2H3,(H2,19,20,21)
InChIKeyPROWCQBADKWECU-UHFFFAOYSA-N
XLogP2.22
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 52.22
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

2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198801
1-(3-butoxypropyl)-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
CID 111239125
1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]-2-(3-phenoxypropyl)guanidine
CID 111769289
2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-(2-phenylpropyl)guanidine
CID 111343485
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
CID 111249535
2-methyl-1-[2-(4-methylpyrazol-1-yl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111768662
2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111556700
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
CID 111686118
2-methyl-1-[(3-methylphenyl)methyl]-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
CID 111900843
2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111366827
1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005928
2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981238

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-(3-phenoxypropyl)guanidine?
The IUPAC name of 2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-(3-phenoxypropyl)guanidine (CID 111418875) is 2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-(3-phenoxypropyl)guanidine.
What is the SMILES notation for 2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-(3-phenoxypropyl)guanidine?
The canonical SMILES for 2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-(3-phenoxypropyl)guanidine is C/N=C(/NCCCOc1ccccc1)NCCCn1cc(C)cn1.
What is the InChIKey of 2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-(3-phenoxypropyl)guanidine?
The InChIKey is PROWCQBADKWECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O/c1-16-14-22-23(15-16)12-6-10-20-18(19-2)21-11-7-13-24-17-8-4-3-5-9-17/h3-5,8-9,14-15H,6-7,10-13H2,1-2H3,(H2,19,20,21).
What are the key properties of 2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-(3-phenoxypropyl)guanidine?
2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-(3-phenoxypropyl)guanidine has a molecular weight of 329.45 g/mol, XLogP of 2.22, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-(3-phenoxypropyl)guanidine is sourced from PubChem (CID 111418875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).