2-hexyl-1-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine

C20H33N5O — CID 111092108

IUPAC2-hexyl-1-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine
SMILESCCCCCC/N=C(\N)NCCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H33N5O/c1-2-3-4-8-12-22-20(21)23-13-11-19(26)25-16-14-24(15-17-25)18-9-6-5-7-10-18/h5-7,9-10H,2-4,8,11-17H2,1H3,(H3,21,22,23)
InChIKeyUNQMMCXRFIIFHP-UHFFFAOYSA-N
MW359.52 g/mol
LogP2.21
Rot. Bonds9

About 2-hexyl-1-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine

2-hexyl-1-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine (PubChem CID 111092108) has the molecular formula C20H33N5O and a molecular weight of 359.52 g/mol. Its IUPAC name is 2-hexyl-1-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name2-hexyl-1-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine
PubChem CID111092108
Molecular FormulaC20H33N5O
Molecular Weight359.52 g/mol
Exact Mass359.27
IUPAC Name2-hexyl-1-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine
SMILESCCCCCC/N=C(\N)NCCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H33N5O/c1-2-3-4-8-12-22-20(21)23-13-11-19(26)25-16-14-24(15-17-25)18-9-6-5-7-10-18/h5-7,9-10H,2-4,8,11-17H2,1H3,(H3,21,22,23)
InChIKeyUNQMMCXRFIIFHP-UHFFFAOYSA-N
XLogP2.21
TPSA73.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]pentanamide
CID 60608501
2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1-propylguanidine;hydroiodide
CID 111088896
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-hexylguanidine;hydroiodide
CID 111810799
2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-1-phenylguanidine
CID 110916862
N'-(N'-octylcarbamimidoyl)-4-phenylpiperazine-1-carboximidamide;hydrochloride
CID 67218505
3-(ethylamino)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 62831183
1-(4-phenyl-1,4-diazepan-1-yl)pentan-1-one
CID 110873769
1-(3,5-dimethylphenyl)-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111092098
2-benzyl-1-ethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 110953399
N-amino-N'-butyl-4-phenylpiperazine-1-carboximidamide
CID 116512916
1,6-bis(4-phenylpiperazin-1-yl)hexane-1,6-dione
CID 2933488
N-butyl-4-phenylpiperazine-1-carboxamide
CID 3547607

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-1-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine?
The IUPAC name of 2-hexyl-1-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine (CID 111092108) is 2-hexyl-1-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine.
What is the SMILES notation for 2-hexyl-1-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine?
The canonical SMILES for 2-hexyl-1-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine is CCCCCC/N=C(\N)NCCC(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-hexyl-1-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine?
The InChIKey is UNQMMCXRFIIFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O/c1-2-3-4-8-12-22-20(21)23-13-11-19(26)25-16-14-24(15-17-25)18-9-6-5-7-10-18/h5-7,9-10H,2-4,8,11-17H2,1H3,(H3,21,22,23).
What are the key properties of 2-hexyl-1-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine?
2-hexyl-1-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine has a molecular weight of 359.52 g/mol, XLogP of 2.21, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-1-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 111092108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).