3-bromo-N-[3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]propyl]benzamide;hydroiodide

C18H28BrIN4O — CID 109497592

IUPAC3-bromo-N-[3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]propyl]benzamide;hydroiodide
SMILESC=CCCCN(C)/C(=N\C)NCCCNC(=O)c1cccc(Br)c1.I
InChIInChI=1S/C18H27BrN4O.HI/c1-4-5-6-13-23(3)18(20-2)22-12-8-11-21-17(24)15-9-7-10-16(19)14-15;/h4,7,9-10,14H,1,5-6,8,11-13H2,2-3H3,(H,20,22)(H,21,24);1H
InChIKeyWNCWVWQYDSGSCM-UHFFFAOYSA-N
MW523.26 g/mol
LogP3.66
Rot. Bonds9

About 3-bromo-N-[3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]propyl]benzamide;hydroiodide

3-bromo-N-[3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]propyl]benzamide;hydroiodide (PubChem CID 109497592) has the molecular formula C18H28BrIN4O and a molecular weight of 523.26 g/mol. Its IUPAC name is 3-bromo-N-[3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]propyl]benzamide;hydroiodide.

Molecular Properties

Compound Name3-bromo-N-[3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]propyl]benzamide;hydroiodide
PubChem CID109497592
Molecular FormulaC18H28BrIN4O
Molecular Weight523.26 g/mol
Exact Mass522.05
IUPAC Name3-bromo-N-[3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]propyl]benzamide;hydroiodide
SMILESC=CCCCN(C)/C(=N\C)NCCCNC(=O)c1cccc(Br)c1.I
InChIInChI=1S/C18H27BrN4O.HI/c1-4-5-6-13-23(3)18(20-2)22-12-8-11-21-17(24)15-9-7-10-16(19)14-15;/h4,7,9-10,14H,1,5-6,8,11-13H2,2-3H3,(H,20,22)(H,21,24);1H
InChIKeyWNCWVWQYDSGSCM-UHFFFAOYSA-N
XLogP3.66
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.26
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

4-bromo-N-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
CID 109497243
N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 109483958
3-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]-N-methylbenzamide
CID 109496268
3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]-N-methylbenzamide
CID 109496049
2-chloro-N-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
CID 109497231
N-butan-2-yl-3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]benzamide
CID 109497184
N-[3-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]propyl]benzamide
CID 109498538
3-[3-(3-methoxyphenoxy)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109498295
N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]furan-2-carboxamide;hydroiodide
CID 109483752
3-bromo-N-[2-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111282122
N-[2-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]ethyl]-3-methoxybenzamide
CID 109496462
3-(2-ethoxyethyl)-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109499097

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]propyl]benzamide;hydroiodide?
The IUPAC name of 3-bromo-N-[3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]propyl]benzamide;hydroiodide (CID 109497592) is 3-bromo-N-[3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]propyl]benzamide;hydroiodide.
What is the SMILES notation for 3-bromo-N-[3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]propyl]benzamide;hydroiodide?
The canonical SMILES for 3-bromo-N-[3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]propyl]benzamide;hydroiodide is C=CCCCN(C)/C(=N\C)NCCCNC(=O)c1cccc(Br)c1.I.
What is the InChIKey of 3-bromo-N-[3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]propyl]benzamide;hydroiodide?
The InChIKey is WNCWVWQYDSGSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN4O.HI/c1-4-5-6-13-23(3)18(20-2)22-12-8-11-21-17(24)15-9-7-10-16(19)14-15;/h4,7,9-10,14H,1,5-6,8,11-13H2,2-3H3,(H,20,22)(H,21,24);1H.
What are the key properties of 3-bromo-N-[3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]propyl]benzamide;hydroiodide?
3-bromo-N-[3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]propyl]benzamide;hydroiodide has a molecular weight of 523.26 g/mol, XLogP of 3.66, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]propyl]benzamide;hydroiodide is sourced from PubChem (CID 109497592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).