2-methyl-1-(3-methylbutan-2-yl)-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine

C20H35N5 — CID 111001255

IUPAC2-methyl-1-(3-methylbutan-2-yl)-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine
SMILESC/N=C(/NCC(C)N1CCN(c2ccccc2)CC1)NC(C)C(C)C
InChIInChI=1S/C20H35N5/c1-16(2)18(4)23-20(21-5)22-15-17(3)24-11-13-25(14-12-24)19-9-7-6-8-10-19/h6-10,16-18H,11-15H2,1-5H3,(H2,21,22,23)
InChIKeyUNNGFNHOQIJPOS-UHFFFAOYSA-N
MW345.54 g/mol
LogP2.41
Rot. Bonds6

About 2-methyl-1-(3-methylbutan-2-yl)-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine

2-methyl-1-(3-methylbutan-2-yl)-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine (PubChem CID 111001255) has the molecular formula C20H35N5 and a molecular weight of 345.54 g/mol. Its IUPAC name is 2-methyl-1-(3-methylbutan-2-yl)-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(3-methylbutan-2-yl)-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine
PubChem CID111001255
Molecular FormulaC20H35N5
Molecular Weight345.54 g/mol
Exact Mass345.29
IUPAC Name2-methyl-1-(3-methylbutan-2-yl)-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine
SMILESC/N=C(/NCC(C)N1CCN(c2ccccc2)CC1)NC(C)C(C)C
InChIInChI=1S/C20H35N5/c1-16(2)18(4)23-20(21-5)22-15-17(3)24-11-13-25(14-12-24)19-9-7-6-8-10-19/h6-10,16-18H,11-15H2,1-5H3,(H2,21,22,23)
InChIKeyUNNGFNHOQIJPOS-UHFFFAOYSA-N
XLogP2.41
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.54
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(1-methoxypropan-2-yl)-2-methyl-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111237365
1-(cyclopropylmethyl)-2-methyl-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111870093
2-methyl-1-(2-methylcyclopropyl)-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111963238
2-methyl-1-(3-methylbutan-2-yl)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111001358
tert-butyl N-[3-[[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]propyl]carbamate
CID 111887321
2-methyl-1-[2-(4-phenylpiperazin-1-yl)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111906202
N,N-dimethyl-1-[[[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
CID 111569603
2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111645242
2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910518
2-methyl-1-[2-(4-phenylpiperazin-1-yl)propyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615141
1-(2-hydroxyethyl)-3-[2-(4-phenylpiperazin-1-yl)propyl]urea
CID 110894090
2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111343334

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylbutan-2-yl)-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine?
The IUPAC name of 2-methyl-1-(3-methylbutan-2-yl)-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine (CID 111001255) is 2-methyl-1-(3-methylbutan-2-yl)-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine.
What is the SMILES notation for 2-methyl-1-(3-methylbutan-2-yl)-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine?
The canonical SMILES for 2-methyl-1-(3-methylbutan-2-yl)-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine is C/N=C(/NCC(C)N1CCN(c2ccccc2)CC1)NC(C)C(C)C.
What is the InChIKey of 2-methyl-1-(3-methylbutan-2-yl)-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine?
The InChIKey is UNNGFNHOQIJPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5/c1-16(2)18(4)23-20(21-5)22-15-17(3)24-11-13-25(14-12-24)19-9-7-6-8-10-19/h6-10,16-18H,11-15H2,1-5H3,(H2,21,22,23).
What are the key properties of 2-methyl-1-(3-methylbutan-2-yl)-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine?
2-methyl-1-(3-methylbutan-2-yl)-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine has a molecular weight of 345.54 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylbutan-2-yl)-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 111001255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).