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

C19H29N5O — CID 111686118

IUPAC2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
SMILESC/N=C(\NCCCn1cc(C)cn1)NCC(C)Oc1cccc(C)c1
InChIInChI=1S/C19H29N5O/c1-15-7-5-8-18(11-15)25-17(3)13-22-19(20-4)21-9-6-10-24-14-16(2)12-23-24/h5,7-8,11-12,14,17H,6,9-10,13H2,1-4H3,(H2,20,21,22)
InChIKeyRVSCFUHIKPTJLY-UHFFFAOYSA-N
MW343.48 g/mol
LogP2.52
Rot. Bonds8

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

2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine (PubChem CID 111686118) has the molecular formula C19H29N5O and a molecular weight of 343.48 g/mol. Its IUPAC name is 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
PubChem CID111686118
Molecular FormulaC19H29N5O
Molecular Weight343.48 g/mol
Exact Mass343.24
IUPAC Name2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
SMILESC/N=C(\NCCCn1cc(C)cn1)NCC(C)Oc1cccc(C)c1
InChIInChI=1S/C19H29N5O/c1-15-7-5-8-18(11-15)25-17(3)13-22-19(20-4)21-9-6-10-24-14-16(2)12-23-24/h5,7-8,11-12,14,17H,6,9-10,13H2,1-4H3,(H2,20,21,22)
InChIKeyRVSCFUHIKPTJLY-UHFFFAOYSA-N
XLogP2.52
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.48
LogP ≤ 52.52
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-[2-(3-methylphenoxy)propyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111685583
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111685333
2-methyl-1-[(3-methylphenyl)methyl]-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
CID 111900843
2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-(2-phenylpropyl)guanidine
CID 111343485
2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-(3-phenoxypropyl)guanidine
CID 111418875
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 111502752
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111685579
1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine
CID 111685456
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
CID 111249535
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine
CID 111685206
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111685688
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 111685359

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine?
The IUPAC name of 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine (CID 111686118) is 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine.
What is the SMILES notation for 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine?
The canonical SMILES for 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine is C/N=C(\NCCCn1cc(C)cn1)NCC(C)Oc1cccc(C)c1.
What is the InChIKey of 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine?
The InChIKey is RVSCFUHIKPTJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O/c1-15-7-5-8-18(11-15)25-17(3)13-22-19(20-4)21-9-6-10-24-14-16(2)12-23-24/h5,7-8,11-12,14,17H,6,9-10,13H2,1-4H3,(H2,20,21,22).
What are the key properties of 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine?
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine has a molecular weight of 343.48 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine is sourced from PubChem (CID 111686118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).