4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide

C19H25IN4O — CID 111198841

IUPAC4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(\NCCCc1ccccc1)NCc1ccc(C(N)=O)cc1.I
InChIInChI=1S/C19H24N4O.HI/c1-21-19(22-13-5-8-15-6-3-2-4-7-15)23-14-16-9-11-17(12-10-16)18(20)24;/h2-4,6-7,9-12H,5,8,13-14H2,1H3,(H2,20,24)(H2,21,22,23);1H
InChIKeyGTOFMPFWOSDZOC-UHFFFAOYSA-N
MW452.34 g/mol
LogP2.70
Rot. Bonds7

About 4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide

4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111198841) has the molecular formula C19H25IN4O and a molecular weight of 452.34 g/mol. Its IUPAC name is 4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID111198841
Molecular FormulaC19H25IN4O
Molecular Weight452.34 g/mol
Exact Mass452.11
IUPAC Name4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(\NCCCc1ccccc1)NCc1ccc(C(N)=O)cc1.I
InChIInChI=1S/C19H24N4O.HI/c1-21-19(22-13-5-8-15-6-3-2-4-7-15)23-14-16-9-11-17(12-10-16)18(20)24;/h2-4,6-7,9-12H,5,8,13-14H2,1H3,(H2,20,24)(H2,21,22,23);1H
InChIKeyGTOFMPFWOSDZOC-UHFFFAOYSA-N
XLogP2.70
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.34
LogP ≤ 52.70
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'}

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Related Compounds

ethyl 4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]benzoate
CID 111198968
N,N-dimethyl-4-[[[N'-methyl-N-(5-phenylpentyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111873942
4-[[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111389998
4-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111172270
methyl 4-[2-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111199397
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(3-phenylpropyl)guanidine
CID 111199230
4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111295390
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111199272
4-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111239171
4-[[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111947686
4-[[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111401012
4-[[[N-[3-[4-(dimethylamino)phenyl]propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111872804

Frequently Asked Questions

What is the IUPAC name of 4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of 4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111198841) is 4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for 4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for 4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide is C/N=C(\NCCCc1ccccc1)NCc1ccc(C(N)=O)cc1.I.
What is the InChIKey of 4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is GTOFMPFWOSDZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O.HI/c1-21-19(22-13-5-8-15-6-3-2-4-7-15)23-14-16-9-11-17(12-10-16)18(20)24;/h2-4,6-7,9-12H,5,8,13-14H2,1H3,(H2,20,24)(H2,21,22,23);1H.
What are the key properties of 4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide?
4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 452.34 g/mol, XLogP of 2.70, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111198841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).