2-[(2-methylphenyl)methyl]-1-[2-(4-methylpiperazin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine

C26H39N5O — CID 111862583

IUPAC2-[(2-methylphenyl)methyl]-1-[2-(4-methylpiperazin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
SMILESCc1ccccc1C/N=C(\NCC(C)N1CCN(C)CC1)Nc1ccc(OC(C)C)cc1
InChIInChI=1S/C26H39N5O/c1-20(2)32-25-12-10-24(11-13-25)29-26(28-19-23-9-7-6-8-21(23)3)27-18-22(4)31-16-14-30(5)15-17-31/h6-13,20,22H,14-19H2,1-5H3,(H2,27,28,29)
InChIKeyMPIZUOYLAGDMCW-UHFFFAOYSA-N
MW437.63 g/mol
LogP3.98
Rot. Bonds8

About 2-[(2-methylphenyl)methyl]-1-[2-(4-methylpiperazin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine

2-[(2-methylphenyl)methyl]-1-[2-(4-methylpiperazin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine (PubChem CID 111862583) has the molecular formula C26H39N5O and a molecular weight of 437.63 g/mol. Its IUPAC name is 2-[(2-methylphenyl)methyl]-1-[2-(4-methylpiperazin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine.

Molecular Properties

Compound Name2-[(2-methylphenyl)methyl]-1-[2-(4-methylpiperazin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
PubChem CID111862583
Molecular FormulaC26H39N5O
Molecular Weight437.63 g/mol
Exact Mass437.32
IUPAC Name2-[(2-methylphenyl)methyl]-1-[2-(4-methylpiperazin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
SMILESCc1ccccc1C/N=C(\NCC(C)N1CCN(C)CC1)Nc1ccc(OC(C)C)cc1
InChIInChI=1S/C26H39N5O/c1-20(2)32-25-12-10-24(11-13-25)29-26(28-19-23-9-7-6-8-21(23)3)27-18-22(4)31-16-14-30(5)15-17-31/h6-13,20,22H,14-19H2,1-5H3,(H2,27,28,29)
InChIKeyMPIZUOYLAGDMCW-UHFFFAOYSA-N
XLogP3.98
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.63
LogP ≤ 53.98
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

1-[2-(ethylsulfonylamino)ethyl]-2-[(2-methylphenyl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111862519
2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111686957
2-methyl-1-[(2-methylphenyl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111862660
N-tert-butyl-2-[[(2-morpholin-4-ylpropylamino)-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide
CID 111860289
1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111375532
1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 109493405
1-[(2-methylphenyl)methyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100590551
2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111042416
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[(2-methoxyphenyl)methyl]guanidine
CID 111215881
1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111243459
1-[2-(2-fluorophenyl)ethyl]-2-[(1-methylpyrazol-4-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111862758
1-[2-(2-fluorophenyl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111862855

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenyl)methyl]-1-[2-(4-methylpiperazin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine?
The IUPAC name of 2-[(2-methylphenyl)methyl]-1-[2-(4-methylpiperazin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine (CID 111862583) is 2-[(2-methylphenyl)methyl]-1-[2-(4-methylpiperazin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine.
What is the SMILES notation for 2-[(2-methylphenyl)methyl]-1-[2-(4-methylpiperazin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine?
The canonical SMILES for 2-[(2-methylphenyl)methyl]-1-[2-(4-methylpiperazin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine is Cc1ccccc1C/N=C(\NCC(C)N1CCN(C)CC1)Nc1ccc(OC(C)C)cc1.
What is the InChIKey of 2-[(2-methylphenyl)methyl]-1-[2-(4-methylpiperazin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine?
The InChIKey is MPIZUOYLAGDMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5O/c1-20(2)32-25-12-10-24(11-13-25)29-26(28-19-23-9-7-6-8-21(23)3)27-18-22(4)31-16-14-30(5)15-17-31/h6-13,20,22H,14-19H2,1-5H3,(H2,27,28,29).
What are the key properties of 2-[(2-methylphenyl)methyl]-1-[2-(4-methylpiperazin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine?
2-[(2-methylphenyl)methyl]-1-[2-(4-methylpiperazin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine has a molecular weight of 437.63 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)methyl]-1-[2-(4-methylpiperazin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine is sourced from PubChem (CID 111862583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).