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

C19H30IN5O — CID 109496597

IUPAC1,2-dimethyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N\C)NCc1ccc(N2CCNC(=O)C2)cc1.I
InChIInChI=1S/C19H29N5O.HI/c1-4-5-6-12-23(3)19(20-2)22-14-16-7-9-17(10-8-16)24-13-11-21-18(25)15-24;/h4,7-10H,1,5-6,11-15H2,2-3H3,(H,20,22)(H,21,25);1H
InChIKeyQFSDUTMLBCWHIP-UHFFFAOYSA-N
MW471.39 g/mol
LogP2.21
Rot. Bonds7

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

1,2-dimethyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-1-pent-4-enylguanidine;hydroiodide (PubChem CID 109496597) has the molecular formula C19H30IN5O and a molecular weight of 471.39 g/mol. Its IUPAC name is 1,2-dimethyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-1-pent-4-enylguanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-1-pent-4-enylguanidine;hydroiodide
PubChem CID109496597
Molecular FormulaC19H30IN5O
Molecular Weight471.39 g/mol
Exact Mass471.15
IUPAC Name1,2-dimethyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N\C)NCc1ccc(N2CCNC(=O)C2)cc1.I
InChIInChI=1S/C19H29N5O.HI/c1-4-5-6-12-23(3)19(20-2)22-14-16-7-9-17(10-8-16)24-13-11-21-18(25)15-24;/h4,7-10H,1,5-6,11-15H2,2-3H3,(H,20,22)(H,21,25);1H
InChIKeyQFSDUTMLBCWHIP-UHFFFAOYSA-N
XLogP2.21
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.39
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-dimethyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-1-pent-4-enylguanidine;hydroiodide
CID 109495828
1-benzyl-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 110954064
N',3,3-trimethyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111739401
1,2-dimethyl-1-pent-4-enyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 109499481
N'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide
CID 110961657
3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109497178
2-methyl-1-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111556454
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111653068
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111182203
1,2-dimethyl-1-pent-4-enyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 109497734
1,2-dimethyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1-pent-4-enylguanidine;hydroiodide
CID 109497024
4-(furan-2-carbonyl)-N'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111167040

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-1-pent-4-enylguanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-1-pent-4-enylguanidine;hydroiodide (CID 109496597) is 1,2-dimethyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-1-pent-4-enylguanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-1-pent-4-enylguanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-1-pent-4-enylguanidine;hydroiodide is C=CCCCN(C)/C(=N\C)NCc1ccc(N2CCNC(=O)C2)cc1.I.
What is the InChIKey of 1,2-dimethyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-1-pent-4-enylguanidine;hydroiodide?
The InChIKey is QFSDUTMLBCWHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O.HI/c1-4-5-6-12-23(3)19(20-2)22-14-16-7-9-17(10-8-16)24-13-11-21-18(25)15-24;/h4,7-10H,1,5-6,11-15H2,2-3H3,(H,20,22)(H,21,25);1H.
What are the key properties of 1,2-dimethyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-1-pent-4-enylguanidine;hydroiodide?
1,2-dimethyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-1-pent-4-enylguanidine;hydroiodide has a molecular weight of 471.39 g/mol, XLogP of 2.21, 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-oxopiperazin-1-yl)phenyl]methyl]-1-pent-4-enylguanidine;hydroiodide is sourced from PubChem (CID 109496597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).