3-bromo-N-[3-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]propyl]benzamide;hydroiodide

C15H24BrIN4O — CID 111124588

IUPAC3-bromo-N-[3-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]propyl]benzamide;hydroiodide
SMILESC/N=C(/NCCCNC(=O)c1cccc(Br)c1)NC(C)C.I
InChIInChI=1S/C15H23BrN4O.HI/c1-11(2)20-15(17-3)19-9-5-8-18-14(21)12-6-4-7-13(16)10-12;/h4,6-7,10-11H,5,8-9H2,1-3H3,(H,18,21)(H2,17,19,20);1H
InChIKeyLAIPCBDEEJFCGA-UHFFFAOYSA-N
MW483.19 g/mol
LogP2.76
Rot. Bonds6

About 3-bromo-N-[3-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]propyl]benzamide;hydroiodide

3-bromo-N-[3-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]propyl]benzamide;hydroiodide (PubChem CID 111124588) has the molecular formula C15H24BrIN4O and a molecular weight of 483.19 g/mol. Its IUPAC name is 3-bromo-N-[3-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]propyl]benzamide;hydroiodide.

Molecular Properties

Compound Name3-bromo-N-[3-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]propyl]benzamide;hydroiodide
PubChem CID111124588
Molecular FormulaC15H24BrIN4O
Molecular Weight483.19 g/mol
Exact Mass482.02
IUPAC Name3-bromo-N-[3-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]propyl]benzamide;hydroiodide
SMILESC/N=C(/NCCCNC(=O)c1cccc(Br)c1)NC(C)C.I
InChIInChI=1S/C15H23BrN4O.HI/c1-11(2)20-15(17-3)19-9-5-8-18-14(21)12-6-4-7-13(16)10-12;/h4,6-7,10-11H,5,8-9H2,1-3H3,(H,18,21)(H2,17,19,20);1H
InChIKeyLAIPCBDEEJFCGA-UHFFFAOYSA-N
XLogP2.76
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.19
LogP ≤ 52.76
H-Bond Donors ≤ 53
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'}

Analyze 3-bromo-N-[3-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]propyl]benzamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-N-[3-[(N'-methyl-N-pentylcarbamimidoyl)amino]propyl]benzamide
CID 111128775
3-bromo-N-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 109473012
3-bromo-N-[2-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 110975352
3-bromo-N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111340420
3-bromo-N-[2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111692915
3-bromo-N-[2-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]ethyl]benzamide
CID 111971956
N-[3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propyl]benzamide
CID 56801502
N-ethyl-3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 111126010
3-bromo-N-dodecylbenzamide
CID 603918
N-[3-[[(2S)-2-amino-4-methylpentanoyl]amino]propyl]-3-bromobenzamide
CID 119763919
3-bromo-N-(5-chloro-4-methylpentyl)benzamide
CID 106157091
N-[3-[(N,N'-dimethylcarbamimidoyl)amino]propyl]-3-fluorobenzamide;hydroiodide
CID 111117528

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]propyl]benzamide;hydroiodide?
The IUPAC name of 3-bromo-N-[3-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]propyl]benzamide;hydroiodide (CID 111124588) is 3-bromo-N-[3-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]propyl]benzamide;hydroiodide.
What is the SMILES notation for 3-bromo-N-[3-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]propyl]benzamide;hydroiodide?
The canonical SMILES for 3-bromo-N-[3-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]propyl]benzamide;hydroiodide is C/N=C(/NCCCNC(=O)c1cccc(Br)c1)NC(C)C.I.
What is the InChIKey of 3-bromo-N-[3-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]propyl]benzamide;hydroiodide?
The InChIKey is LAIPCBDEEJFCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN4O.HI/c1-11(2)20-15(17-3)19-9-5-8-18-14(21)12-6-4-7-13(16)10-12;/h4,6-7,10-11H,5,8-9H2,1-3H3,(H,18,21)(H2,17,19,20);1H.
What are the key properties of 3-bromo-N-[3-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]propyl]benzamide;hydroiodide?
3-bromo-N-[3-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]propyl]benzamide;hydroiodide has a molecular weight of 483.19 g/mol, XLogP of 2.76, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]propyl]benzamide;hydroiodide is sourced from PubChem (CID 111124588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).