1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide

C24H32IN5O2 — CID 111283250

IUPAC1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCc1ccc(CN(C)/C(=N\C)NCc2ccc(C(=O)N3CCNC(=O)C3)cc2)cc1.I
InChIInChI=1S/C24H31N5O2.HI/c1-4-18-5-7-20(8-6-18)16-28(3)24(25-2)27-15-19-9-11-21(12-10-19)23(31)29-14-13-26-22(30)17-29;/h5-12H,4,13-17H2,1-3H3,(H,25,27)(H,26,30);1H
InChIKeyFWLHMETXCKLAPQ-UHFFFAOYSA-N
MW549.46 g/mol
LogP2.65
Rot. Bonds6

About 1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide

1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111283250) has the molecular formula C24H32IN5O2 and a molecular weight of 549.46 g/mol. Its IUPAC name is 1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111283250
Molecular FormulaC24H32IN5O2
Molecular Weight549.46 g/mol
Exact Mass549.16
IUPAC Name1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCc1ccc(CN(C)/C(=N\C)NCc2ccc(C(=O)N3CCNC(=O)C3)cc2)cc1.I
InChIInChI=1S/C24H31N5O2.HI/c1-4-18-5-7-20(8-6-18)16-28(3)24(25-2)27-15-19-9-11-21(12-10-19)23(31)29-14-13-26-22(30)17-29;/h5-12H,4,13-17H2,1-3H3,(H,25,27)(H,26,30);1H
InChIKeyFWLHMETXCKLAPQ-UHFFFAOYSA-N
XLogP2.65
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.46
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 111307530
1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 111294017
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 111305731
1,2-dimethyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-1-pent-4-enylguanidine;hydroiodide
CID 109495828
1-benzyl-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 110952096
1-butan-2-yl-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 110943005
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111271496
4-[4-[(dimethylamino)methyl]benzoyl]piperazin-2-one
CID 62734574
ethyl 4-[N'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111164689
2-methyl-1-(2-methylpropyl)-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 111180963
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111843799
1-[(2-fluorophenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111266190

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide (CID 111283250) is 1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide is CCc1ccc(CN(C)/C(=N\C)NCc2ccc(C(=O)N3CCNC(=O)C3)cc2)cc1.I.
What is the InChIKey of 1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is FWLHMETXCKLAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2.HI/c1-4-18-5-7-20(8-6-18)16-28(3)24(25-2)27-15-19-9-11-21(12-10-19)23(31)29-14-13-26-22(30)17-29;/h5-12H,4,13-17H2,1-3H3,(H,25,27)(H,26,30);1H.
What are the key properties of 1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?
1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 549.46 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111283250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).