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

C22H35N7 — CID 111904659

IUPAC2-methyl-1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine
SMILESC/N=C(/NCCCN1CCN(C)CC1c1ccccc1)NCCCn1cccn1
InChIInChI=1S/C22H35N7/c1-23-22(25-12-7-15-29-16-8-13-26-29)24-11-6-14-28-18-17-27(2)19-21(28)20-9-4-3-5-10-20/h3-5,8-10,13,16,21H,6-7,11-12,14-15,17-19H2,1-2H3,(H2,23,24,25)
InChIKeyZWQOXIFGBPBEGM-UHFFFAOYSA-N
MW397.57 g/mol
LogP1.82
Rot. Bonds9

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

2-methyl-1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine (PubChem CID 111904659) has the molecular formula C22H35N7 and a molecular weight of 397.57 g/mol. Its IUPAC name is 2-methyl-1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine
PubChem CID111904659
Molecular FormulaC22H35N7
Molecular Weight397.57 g/mol
Exact Mass397.30
IUPAC Name2-methyl-1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine
SMILESC/N=C(/NCCCN1CCN(C)CC1c1ccccc1)NCCCn1cccn1
InChIInChI=1S/C22H35N7/c1-23-22(25-12-7-15-29-16-8-13-26-29)24-11-6-14-28-18-17-27(2)19-21(28)20-9-4-3-5-10-20/h3-5,8-10,13,16,21H,6-7,11-12,14-15,17-19H2,1-2H3,(H2,23,24,25)
InChIKeyZWQOXIFGBPBEGM-UHFFFAOYSA-N
XLogP1.82
TPSA60.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.57
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-(2-methoxy-2-methylpropyl)-2-methyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine
CID 111606643
2-methyl-1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951164
1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine
CID 111876579
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111340038
1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-propylguanidine
CID 111226835
N',4-dimethyl-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]piperidine-1-carboximidamide
CID 111211763
1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111178101
1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905088
1-(2-cyclopropylethyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111604825
2-methyl-1-[3-(N-methylanilino)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111904512
1-[3-(N-ethylanilino)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111390201
N'-methyl-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742705

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine?
The IUPAC name of 2-methyl-1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine (CID 111904659) is 2-methyl-1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine.
What is the SMILES notation for 2-methyl-1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine?
The canonical SMILES for 2-methyl-1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine is C/N=C(/NCCCN1CCN(C)CC1c1ccccc1)NCCCn1cccn1.
What is the InChIKey of 2-methyl-1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine?
The InChIKey is ZWQOXIFGBPBEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N7/c1-23-22(25-12-7-15-29-16-8-13-26-29)24-11-6-14-28-18-17-27(2)19-21(28)20-9-4-3-5-10-20/h3-5,8-10,13,16,21H,6-7,11-12,14-15,17-19H2,1-2H3,(H2,23,24,25).
What are the key properties of 2-methyl-1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine?
2-methyl-1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine has a molecular weight of 397.57 g/mol, XLogP of 1.82, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine is sourced from PubChem (CID 111904659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).