2-methyl-1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide

C25H45IN6O — CID 111369320

IUPAC2-methyl-1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCN1CCN(C)CC1c1ccccc1)NCC1CN(CC(C)C)CCO1.I
InChIInChI=1S/C25H44N6O.HI/c1-21(2)18-30-15-16-32-23(19-30)17-28-25(26-3)27-11-8-12-31-14-13-29(4)20-24(31)22-9-6-5-7-10-22;/h5-7,9-10,21,23-24H,8,11-20H2,1-4H3,(H2,26,27,28);1H
InChIKeyOQTCNKNESRWZJA-UHFFFAOYSA-N
MW572.58 g/mol
LogP2.51
Rot. Bonds9

About 2-methyl-1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide

2-methyl-1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111369320) has the molecular formula C25H45IN6O and a molecular weight of 572.58 g/mol. Its IUPAC name is 2-methyl-1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
PubChem CID111369320
Molecular FormulaC25H45IN6O
Molecular Weight572.58 g/mol
Exact Mass572.27
IUPAC Name2-methyl-1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCN1CCN(C)CC1c1ccccc1)NCC1CN(CC(C)C)CCO1.I
InChIInChI=1S/C25H44N6O.HI/c1-21(2)18-30-15-16-32-23(19-30)17-28-25(26-3)27-11-8-12-31-14-13-29(4)20-24(31)22-9-6-5-7-10-22;/h5-7,9-10,21,23-24H,8,11-20H2,1-4H3,(H2,26,27,28);1H
InChIKeyOQTCNKNESRWZJA-UHFFFAOYSA-N
XLogP2.51
TPSA55.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.58
LogP ≤ 52.51
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-benzylpiperazin-1-yl)ethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111368802
2-methyl-1-(4-methylpentyl)-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369605
1-[3-(azepan-1-yl)propyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111324994
1-(2-benzylsulfinylethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111767136
2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 111369020
2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 111368970
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111362478
2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111369348
2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(2-phenoxypropyl)guanidine;hydroiodide
CID 111788656
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111355641
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine
CID 111606643
2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111369917

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide (CID 111369320) is 2-methyl-1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide is C/N=C(/NCCCN1CCN(C)CC1c1ccccc1)NCC1CN(CC(C)C)CCO1.I.
What is the InChIKey of 2-methyl-1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?
The InChIKey is OQTCNKNESRWZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N6O.HI/c1-21(2)18-30-15-16-32-23(19-30)17-28-25(26-3)27-11-8-12-31-14-13-29(4)20-24(31)22-9-6-5-7-10-22;/h5-7,9-10,21,23-24H,8,11-20H2,1-4H3,(H2,26,27,28);1H.
What are the key properties of 2-methyl-1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?
2-methyl-1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 572.58 g/mol, XLogP of 2.51, 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-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111369320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).