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

C20H30IN5O2 — CID 109495828

IUPAC1,2-dimethyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N\C)NCc1ccc(C(=O)N2CCNC(=O)C2)cc1.I
InChIInChI=1S/C20H29N5O2.HI/c1-4-5-6-12-24(3)20(21-2)23-14-16-7-9-17(10-8-16)19(27)25-13-11-22-18(26)15-25;/h4,7-10H,1,5-6,11-15H2,2-3H3,(H,21,23)(H,22,26);1H
InChIKeyUODUGQLWFBSOGD-UHFFFAOYSA-N
MW499.40 g/mol
LogP1.85
Rot. Bonds7

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

1,2-dimethyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-1-pent-4-enylguanidine;hydroiodide (PubChem CID 109495828) has the molecular formula C20H30IN5O2 and a molecular weight of 499.40 g/mol. Its IUPAC name is 1,2-dimethyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-1-pent-4-enylguanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-1-pent-4-enylguanidine;hydroiodide
PubChem CID109495828
Molecular FormulaC20H30IN5O2
Molecular Weight499.40 g/mol
Exact Mass499.14
IUPAC Name1,2-dimethyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N\C)NCc1ccc(C(=O)N2CCNC(=O)C2)cc1.I
InChIInChI=1S/C20H29N5O2.HI/c1-4-5-6-12-24(3)20(21-2)23-14-16-7-9-17(10-8-16)19(27)25-13-11-22-18(26)15-25;/h4,7-10H,1,5-6,11-15H2,2-3H3,(H,21,23)(H,22,26);1H
InChIKeyUODUGQLWFBSOGD-UHFFFAOYSA-N
XLogP1.85
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.40
LogP ≤ 51.85
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,2-dimethyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-1-pent-4-enylguanidine;hydroiodide
CID 109496597
1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111283250
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-benzyl-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 110952096
ethyl 4-[N'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111164689
ethyl 4-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]benzoate
CID 109499270
1-butan-2-yl-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 110943005
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
3-(methoxymethyl)-N'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 119143589

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-1-pent-4-enylguanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-1-pent-4-enylguanidine;hydroiodide (CID 109495828) is 1,2-dimethyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-1-pent-4-enylguanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-1-pent-4-enylguanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-1-pent-4-enylguanidine;hydroiodide is C=CCCCN(C)/C(=N\C)NCc1ccc(C(=O)N2CCNC(=O)C2)cc1.I.
What is the InChIKey of 1,2-dimethyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-1-pent-4-enylguanidine;hydroiodide?
The InChIKey is UODUGQLWFBSOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2.HI/c1-4-5-6-12-24(3)20(21-2)23-14-16-7-9-17(10-8-16)19(27)25-13-11-22-18(26)15-25;/h4,7-10H,1,5-6,11-15H2,2-3H3,(H,21,23)(H,22,26);1H.
What are the key properties of 1,2-dimethyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-1-pent-4-enylguanidine;hydroiodide?
1,2-dimethyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-1-pent-4-enylguanidine;hydroiodide has a molecular weight of 499.40 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-1-pent-4-enylguanidine;hydroiodide is sourced from PubChem (CID 109495828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).