3-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide

C19H30BrIN4O — CID 109496333

IUPAC3-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N\C)NCc1ccc(Br)cc1N1CCOCC1.I
InChIInChI=1S/C19H29BrN4O.HI/c1-4-5-6-9-23(3)19(21-2)22-15-16-7-8-17(20)14-18(16)24-10-12-25-13-11-24;/h4,7-8,14H,1,5-6,9-13,15H2,2-3H3,(H,21,22);1H
InChIKeyPXDORCLAAFMUOG-UHFFFAOYSA-N
MW537.28 g/mol
LogP3.88
Rot. Bonds7

About 3-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide

3-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide (PubChem CID 109496333) has the molecular formula C19H30BrIN4O and a molecular weight of 537.28 g/mol. Its IUPAC name is 3-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide.

Molecular Properties

Compound Name3-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
PubChem CID109496333
Molecular FormulaC19H30BrIN4O
Molecular Weight537.28 g/mol
Exact Mass536.06
IUPAC Name3-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N\C)NCc1ccc(Br)cc1N1CCOCC1.I
InChIInChI=1S/C19H29BrN4O.HI/c1-4-5-6-9-23(3)19(21-2)22-15-16-7-8-17(20)14-18(16)24-10-12-25-13-11-24;/h4,7-8,14H,1,5-6,9-13,15H2,2-3H3,(H,21,22);1H
InChIKeyPXDORCLAAFMUOG-UHFFFAOYSA-N
XLogP3.88
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.28
LogP ≤ 53.88
H-Bond Donors ≤ 51
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-[(2-morpholin-4-ylphenyl)methyl]-1-pent-4-enylguanidine
CID 109499360
3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109497178
3-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109496327
1,2-dimethyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1-pent-4-enylguanidine;hydroiodide
CID 109497024
3-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109499501
3-[(2,5-difluorophenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109498230
1,2-dimethyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-1-pent-4-enylguanidine;hydroiodide
CID 109496597
1,2-dimethyl-1-pent-4-enyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 109499481
4-bromo-N-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
CID 109497243
1,2-dimethyl-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]-1-pent-4-enylguanidine
CID 109498766
3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109498530
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111287453

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide?
The IUPAC name of 3-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide (CID 109496333) is 3-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide.
What is the SMILES notation for 3-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide?
The canonical SMILES for 3-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide is C=CCCCN(C)/C(=N\C)NCc1ccc(Br)cc1N1CCOCC1.I.
What is the InChIKey of 3-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide?
The InChIKey is PXDORCLAAFMUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BrN4O.HI/c1-4-5-6-9-23(3)19(21-2)22-15-16-7-8-17(20)14-18(16)24-10-12-25-13-11-24;/h4,7-8,14H,1,5-6,9-13,15H2,2-3H3,(H,21,22);1H.
What are the key properties of 3-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide?
3-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide has a molecular weight of 537.28 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide is sourced from PubChem (CID 109496333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).