2-methyl-1-[4-(4-phenylpiperazin-1-yl)butyl]-3-(1-propylpiperidin-4-yl)guanidine

C24H42N6 — CID 111017977

IUPAC2-methyl-1-[4-(4-phenylpiperazin-1-yl)butyl]-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/C)NCCCCN2CCN(c3ccccc3)CC2)CC1
InChIInChI=1S/C24H42N6/c1-3-14-28-16-11-22(12-17-28)27-24(25-2)26-13-7-8-15-29-18-20-30(21-19-29)23-9-5-4-6-10-23/h4-6,9-10,22H,3,7-8,11-21H2,1-2H3,(H2,25,26,27)
InChIKeyLEKMIAKRDJAWSK-UHFFFAOYSA-N
MW414.64 g/mol
LogP2.63
Rot. Bonds9

About 2-methyl-1-[4-(4-phenylpiperazin-1-yl)butyl]-3-(1-propylpiperidin-4-yl)guanidine

2-methyl-1-[4-(4-phenylpiperazin-1-yl)butyl]-3-(1-propylpiperidin-4-yl)guanidine (PubChem CID 111017977) has the molecular formula C24H42N6 and a molecular weight of 414.64 g/mol. Its IUPAC name is 2-methyl-1-[4-(4-phenylpiperazin-1-yl)butyl]-3-(1-propylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[4-(4-phenylpiperazin-1-yl)butyl]-3-(1-propylpiperidin-4-yl)guanidine
PubChem CID111017977
Molecular FormulaC24H42N6
Molecular Weight414.64 g/mol
Exact Mass414.35
IUPAC Name2-methyl-1-[4-(4-phenylpiperazin-1-yl)butyl]-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/C)NCCCCN2CCN(c3ccccc3)CC2)CC1
InChIInChI=1S/C24H42N6/c1-3-14-28-16-11-22(12-17-28)27-24(25-2)26-13-7-8-15-29-18-20-30(21-19-29)23-9-5-4-6-10-23/h4-6,9-10,22H,3,7-8,11-21H2,1-2H3,(H2,25,26,27)
InChIKeyLEKMIAKRDJAWSK-UHFFFAOYSA-N
XLogP2.63
TPSA46.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.64
LogP ≤ 52.63
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-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111760353
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111909657
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 111140403
2-methyl-1-(3-phenylpropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018452
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111909654
1-(3-anilinopropyl)-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017764
2-methyl-1-(3-phenylsulfanylpropyl)-3-(1-propylpiperidin-4-yl)guanidine
CID 111018217
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 110985847
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111827235
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111910827
2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111017857
2-methyl-1-(2-phenylethyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111134130

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(4-phenylpiperazin-1-yl)butyl]-3-(1-propylpiperidin-4-yl)guanidine?
The IUPAC name of 2-methyl-1-[4-(4-phenylpiperazin-1-yl)butyl]-3-(1-propylpiperidin-4-yl)guanidine (CID 111017977) is 2-methyl-1-[4-(4-phenylpiperazin-1-yl)butyl]-3-(1-propylpiperidin-4-yl)guanidine.
What is the SMILES notation for 2-methyl-1-[4-(4-phenylpiperazin-1-yl)butyl]-3-(1-propylpiperidin-4-yl)guanidine?
The canonical SMILES for 2-methyl-1-[4-(4-phenylpiperazin-1-yl)butyl]-3-(1-propylpiperidin-4-yl)guanidine is CCCN1CCC(N/C(=N/C)NCCCCN2CCN(c3ccccc3)CC2)CC1.
What is the InChIKey of 2-methyl-1-[4-(4-phenylpiperazin-1-yl)butyl]-3-(1-propylpiperidin-4-yl)guanidine?
The InChIKey is LEKMIAKRDJAWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N6/c1-3-14-28-16-11-22(12-17-28)27-24(25-2)26-13-7-8-15-29-18-20-30(21-19-29)23-9-5-4-6-10-23/h4-6,9-10,22H,3,7-8,11-21H2,1-2H3,(H2,25,26,27).
What are the key properties of 2-methyl-1-[4-(4-phenylpiperazin-1-yl)butyl]-3-(1-propylpiperidin-4-yl)guanidine?
2-methyl-1-[4-(4-phenylpiperazin-1-yl)butyl]-3-(1-propylpiperidin-4-yl)guanidine has a molecular weight of 414.64 g/mol, XLogP of 2.63, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(4-phenylpiperazin-1-yl)butyl]-3-(1-propylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111017977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).