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

C22H38N6 — CID 111415389

IUPAC2-methyl-1-[3-(4-phenylpiperazin-1-yl)propyl]-3-(2-piperidin-1-ylethyl)guanidine
SMILESC/N=C(/NCCCN1CCN(c2ccccc2)CC1)NCCN1CCCCC1
InChIInChI=1S/C22H38N6/c1-23-22(25-12-16-26-13-6-3-7-14-26)24-11-8-15-27-17-19-28(20-18-27)21-9-4-2-5-10-21/h2,4-5,9-10H,3,6-8,11-20H2,1H3,(H2,23,24,25)
InChIKeyXSEDTWQTXPQTKA-UHFFFAOYSA-N
MW386.59 g/mol
LogP1.85
Rot. Bonds8

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

2-methyl-1-[3-(4-phenylpiperazin-1-yl)propyl]-3-(2-piperidin-1-ylethyl)guanidine (PubChem CID 111415389) has the molecular formula C22H38N6 and a molecular weight of 386.59 g/mol. Its IUPAC name is 2-methyl-1-[3-(4-phenylpiperazin-1-yl)propyl]-3-(2-piperidin-1-ylethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(4-phenylpiperazin-1-yl)propyl]-3-(2-piperidin-1-ylethyl)guanidine
PubChem CID111415389
Molecular FormulaC22H38N6
Molecular Weight386.59 g/mol
Exact Mass386.32
IUPAC Name2-methyl-1-[3-(4-phenylpiperazin-1-yl)propyl]-3-(2-piperidin-1-ylethyl)guanidine
SMILESC/N=C(/NCCCN1CCN(c2ccccc2)CC1)NCCN1CCCCC1
InChIInChI=1S/C22H38N6/c1-23-22(25-12-16-26-13-6-3-7-14-26)24-11-8-15-27-17-19-28(20-18-27)21-9-4-2-5-10-21/h2,4-5,9-10H,3,6-8,11-20H2,1H3,(H2,23,24,25)
InChIKeyXSEDTWQTXPQTKA-UHFFFAOYSA-N
XLogP1.85
TPSA46.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.59
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[3-(azepan-1-yl)propyl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111325373
1-(2-methoxyethyl)-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 110939950
1-(cyclopropylmethyl)-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111869271
1-[4-(4-benzylpiperazin-1-yl)butyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415768
2-methyl-1-(2-phenylethyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111134130
2-methyl-1-(3-methylbutyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 110977848
2-methyl-1-[3-(4-phenylpiperazin-1-yl)propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192249
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 109430833
N-tert-butyl-2-[[N'-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111383210
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 109430832
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111611261
1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005928

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(4-phenylpiperazin-1-yl)propyl]-3-(2-piperidin-1-ylethyl)guanidine?
The IUPAC name of 2-methyl-1-[3-(4-phenylpiperazin-1-yl)propyl]-3-(2-piperidin-1-ylethyl)guanidine (CID 111415389) is 2-methyl-1-[3-(4-phenylpiperazin-1-yl)propyl]-3-(2-piperidin-1-ylethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[3-(4-phenylpiperazin-1-yl)propyl]-3-(2-piperidin-1-ylethyl)guanidine?
The canonical SMILES for 2-methyl-1-[3-(4-phenylpiperazin-1-yl)propyl]-3-(2-piperidin-1-ylethyl)guanidine is C/N=C(/NCCCN1CCN(c2ccccc2)CC1)NCCN1CCCCC1.
What is the InChIKey of 2-methyl-1-[3-(4-phenylpiperazin-1-yl)propyl]-3-(2-piperidin-1-ylethyl)guanidine?
The InChIKey is XSEDTWQTXPQTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N6/c1-23-22(25-12-16-26-13-6-3-7-14-26)24-11-8-15-27-17-19-28(20-18-27)21-9-4-2-5-10-21/h2,4-5,9-10H,3,6-8,11-20H2,1H3,(H2,23,24,25).
What are the key properties of 2-methyl-1-[3-(4-phenylpiperazin-1-yl)propyl]-3-(2-piperidin-1-ylethyl)guanidine?
2-methyl-1-[3-(4-phenylpiperazin-1-yl)propyl]-3-(2-piperidin-1-ylethyl)guanidine has a molecular weight of 386.59 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(4-phenylpiperazin-1-yl)propyl]-3-(2-piperidin-1-ylethyl)guanidine is sourced from PubChem (CID 111415389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).