1-tert-butyl-2-methyl-3-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]guanidine

C20H35N5 — CID 110965389

IUPAC1-tert-butyl-2-methyl-3-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]guanidine
SMILESC/N=C(/NCCCN1CCN(c2cccc(C)c2)CC1)NC(C)(C)C
InChIInChI=1S/C20H35N5/c1-17-8-6-9-18(16-17)25-14-12-24(13-15-25)11-7-10-22-19(21-5)23-20(2,3)4/h6,8-9,16H,7,10-15H2,1-5H3,(H2,21,22,23)
InChIKeyQGCJSLGNXDGSFU-UHFFFAOYSA-N
MW345.54 g/mol
LogP2.47
Rot. Bonds5

About 1-tert-butyl-2-methyl-3-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]guanidine

1-tert-butyl-2-methyl-3-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]guanidine (PubChem CID 110965389) has the molecular formula C20H35N5 and a molecular weight of 345.54 g/mol. Its IUPAC name is 1-tert-butyl-2-methyl-3-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-methyl-3-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]guanidine
PubChem CID110965389
Molecular FormulaC20H35N5
Molecular Weight345.54 g/mol
Exact Mass345.29
IUPAC Name1-tert-butyl-2-methyl-3-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]guanidine
SMILESC/N=C(/NCCCN1CCN(c2cccc(C)c2)CC1)NC(C)(C)C
InChIInChI=1S/C20H35N5/c1-17-8-6-9-18(16-17)25-14-12-24(13-15-25)11-7-10-22-19(21-5)23-20(2,3)4/h6,8-9,16H,7,10-15H2,1-5H3,(H2,21,22,23)
InChIKeyQGCJSLGNXDGSFU-UHFFFAOYSA-N
XLogP2.47
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.54
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-methylphenyl)piperazin-1-yl]propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111343710
1-(cyclopropylmethyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine
CID 111868224
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]guanidine
CID 111390671
2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111932932
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine
CID 111406641
1-(4-ethoxybutyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
CID 111944316
1-(2-ethoxyethyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
CID 111895104
2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968961
2-methyl-1-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
CID 75532336
N-tert-butyl-2-[[N'-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111383210
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine
CID 111532663
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
CID 111535249

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-methyl-3-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]guanidine?
The IUPAC name of 1-tert-butyl-2-methyl-3-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]guanidine (CID 110965389) is 1-tert-butyl-2-methyl-3-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-methyl-3-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-methyl-3-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]guanidine is C/N=C(/NCCCN1CCN(c2cccc(C)c2)CC1)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-methyl-3-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]guanidine?
The InChIKey is QGCJSLGNXDGSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5/c1-17-8-6-9-18(16-17)25-14-12-24(13-15-25)11-7-10-22-19(21-5)23-20(2,3)4/h6,8-9,16H,7,10-15H2,1-5H3,(H2,21,22,23).
What are the key properties of 1-tert-butyl-2-methyl-3-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]guanidine?
1-tert-butyl-2-methyl-3-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]guanidine has a molecular weight of 345.54 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-methyl-3-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]guanidine is sourced from PubChem (CID 110965389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).