1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide

C24H43IN6O — CID 110998798

IUPAC1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCCC(=O)N1CCN(c2ccccc2)CC1.I
InChIInChI=1S/C24H42N6O.HI/c1-5-28(6-2)16-10-11-21(3)27-24(25-4)26-15-14-23(31)30-19-17-29(18-20-30)22-12-8-7-9-13-22;/h7-9,12-13,21H,5-6,10-11,14-20H2,1-4H3,(H2,25,26,27);1H
InChIKeyHCUVBSWOFJEIAH-UHFFFAOYSA-N
MW558.55 g/mol
LogP3.02
Rot. Bonds11

About 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide

1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 110998798) has the molecular formula C24H43IN6O and a molecular weight of 558.55 g/mol. Its IUPAC name is 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
PubChem CID110998798
Molecular FormulaC24H43IN6O
Molecular Weight558.55 g/mol
Exact Mass558.25
IUPAC Name1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCCC(=O)N1CCN(c2ccccc2)CC1.I
InChIInChI=1S/C24H42N6O.HI/c1-5-28(6-2)16-10-11-21(3)27-24(25-4)26-15-14-23(31)30-19-17-29(18-20-30)22-12-8-7-9-13-22;/h7-9,12-13,21H,5-6,10-11,14-20H2,1-4H3,(H2,25,26,27);1H
InChIKeyHCUVBSWOFJEIAH-UHFFFAOYSA-N
XLogP3.02
TPSA63.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.55
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 110998799
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
CID 110998832
2-methyl-1-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981322
2-methyl-1-(3-methylbutan-2-yl)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111001358
1-(2-methoxyethyl)-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 110940839
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 110998186
2-methyl-1-(2-methylcyclopropyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111961272
2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(4-phenylbutan-2-yl)guanidine
CID 111172217
1-[3-(azepan-1-yl)propyl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111325373
2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-propylguanidine;hydroiodide
CID 111228438
1-[5-(diethylamino)pentan-2-yl]-3-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111791181
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 110998568

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 110998798) is 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide is CCN(CC)CCCC(C)N/C(=N\C)NCCC(=O)N1CCN(c2ccccc2)CC1.I.
What is the InChIKey of 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is HCUVBSWOFJEIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N6O.HI/c1-5-28(6-2)16-10-11-21(3)27-24(25-4)26-15-14-23(31)30-19-17-29(18-20-30)22-12-8-7-9-13-22;/h7-9,12-13,21H,5-6,10-11,14-20H2,1-4H3,(H2,25,26,27);1H.
What are the key properties of 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide?
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 558.55 g/mol, XLogP of 3.02, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 110998798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).