2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-1-(3-phenoxyphenyl)guanidine

C22H31N5O — CID 111599202

IUPAC2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-1-(3-phenoxyphenyl)guanidine
SMILESCC(C/N=C(\N)Nc1cccc(Oc2ccccc2)c1)CN1CCN(C)CC1
InChIInChI=1S/C22H31N5O/c1-18(17-27-13-11-26(2)12-14-27)16-24-22(23)25-19-7-6-10-21(15-19)28-20-8-4-3-5-9-20/h3-10,15,18H,11-14,16-17H2,1-2H3,(H3,23,24,25)
InChIKeyWFNCRIMFVLWDRZ-UHFFFAOYSA-N
MW381.52 g/mol
LogP3.09
Rot. Bonds7

About 2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-1-(3-phenoxyphenyl)guanidine

2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-1-(3-phenoxyphenyl)guanidine (PubChem CID 111599202) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is 2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-1-(3-phenoxyphenyl)guanidine.

Molecular Properties

Compound Name2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-1-(3-phenoxyphenyl)guanidine
PubChem CID111599202
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC Name2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-1-(3-phenoxyphenyl)guanidine
SMILESCC(C/N=C(\N)Nc1cccc(Oc2ccccc2)c1)CN1CCN(C)CC1
InChIInChI=1S/C22H31N5O/c1-18(17-27-13-11-26(2)12-14-27)16-24-22(23)25-19-7-6-10-21(15-19)28-20-8-4-3-5-9-20/h3-10,15,18H,11-14,16-17H2,1-2H3,(H3,23,24,25)
InChIKeyWFNCRIMFVLWDRZ-UHFFFAOYSA-N
XLogP3.09
TPSA66.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-phenylguanidine
CID 110927374
2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111598697
2-(2-methyl-3-morpholin-4-ylpropyl)-1-phenylguanidine
CID 111439306
2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111070469
2-[(1-methylpyrrolidin-2-yl)methyl]-1-(3-phenoxyphenyl)guanidine
CID 111599414
2-ethyl-1-(3-phenoxyphenyl)guanidine
CID 55068736
2-(2-hydroxy-3-phenoxypropyl)-1-(3-phenoxyphenyl)guanidine;hydrobromide
CID 167756826
2-[2-(1-methylpyrazol-4-yl)ethyl]-1-(3-phenoxyphenyl)guanidine
CID 111599072
2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-(3-phenoxyphenyl)guanidine
CID 111599290
2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-(3-phenoxyphenyl)guanidine
CID 111803114
2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111721293
2-(2-hydroxy-2-phenylpropyl)-1-(3-phenoxyphenyl)guanidine
CID 111823533

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-1-(3-phenoxyphenyl)guanidine?
The IUPAC name of 2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-1-(3-phenoxyphenyl)guanidine (CID 111599202) is 2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-1-(3-phenoxyphenyl)guanidine.
What is the SMILES notation for 2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-1-(3-phenoxyphenyl)guanidine?
The canonical SMILES for 2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-1-(3-phenoxyphenyl)guanidine is CC(C/N=C(\N)Nc1cccc(Oc2ccccc2)c1)CN1CCN(C)CC1.
What is the InChIKey of 2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-1-(3-phenoxyphenyl)guanidine?
The InChIKey is WFNCRIMFVLWDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O/c1-18(17-27-13-11-26(2)12-14-27)16-24-22(23)25-19-7-6-10-21(15-19)28-20-8-4-3-5-9-20/h3-10,15,18H,11-14,16-17H2,1-2H3,(H3,23,24,25).
What are the key properties of 2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-1-(3-phenoxyphenyl)guanidine?
2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-1-(3-phenoxyphenyl)guanidine has a molecular weight of 381.52 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-1-(3-phenoxyphenyl)guanidine is sourced from PubChem (CID 111599202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).