N-benzyl-3-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide

C19H24ClIN4O — CID 111175520

IUPACN-benzyl-3-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)NCc1ccccc1)NCc1ccccc1Cl.I
InChIInChI=1S/C19H23ClN4O.HI/c1-21-19(24-14-16-9-5-6-10-17(16)20)22-12-11-18(25)23-13-15-7-3-2-4-8-15;/h2-10H,11-14H2,1H3,(H,23,25)(H2,21,22,24);1H
InChIKeyGFRYQAFTBCRZMS-UHFFFAOYSA-N
MW486.79 g/mol
LogP3.33
Rot. Bonds7

About N-benzyl-3-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide

N-benzyl-3-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111175520) has the molecular formula C19H24ClIN4O and a molecular weight of 486.79 g/mol. Its IUPAC name is N-benzyl-3-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-benzyl-3-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111175520
Molecular FormulaC19H24ClIN4O
Molecular Weight486.79 g/mol
Exact Mass486.07
IUPAC NameN-benzyl-3-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)NCc1ccccc1)NCc1ccccc1Cl.I
InChIInChI=1S/C19H23ClN4O.HI/c1-21-19(24-14-16-9-5-6-10-17(16)20)22-12-11-18(25)23-13-15-7-3-2-4-8-15;/h2-10H,11-14H2,1H3,(H,23,25)(H2,21,22,24);1H
InChIKeyGFRYQAFTBCRZMS-UHFFFAOYSA-N
XLogP3.33
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.79
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-benzyl-3-[(2-chlorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 110953529
1-[(2-chlorophenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135298
N-benzyl-3-[(N'-methyl-N-propylcarbamimidoyl)amino]propanamide
CID 111225373
N-benzyl-3-[(N-butyl-N'-methylcarbamimidoyl)amino]propanamide
CID 111152016
N-benzyl-3-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111903437
1-[(2-chlorophenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111175114
N-[3-[[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111174988
3-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-propan-2-ylpropanamide;hydroiodide
CID 110954723
N-benzyl-N'-[(2-chlorophenyl)methyl]propanediamide
CID 108945203
1-[(2-chlorophenyl)methyl]-2-methyl-3-(2-phenylmethoxyethyl)guanidine;hydroiodide
CID 111964300
N-[2-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111174405
N-benzyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide
CID 109472981

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-benzyl-3-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide (CID 111175520) is N-benzyl-3-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-benzyl-3-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-benzyl-3-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide is C/N=C(\NCCC(=O)NCc1ccccc1)NCc1ccccc1Cl.I.
What is the InChIKey of N-benzyl-3-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is GFRYQAFTBCRZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O.HI/c1-21-19(24-14-16-9-5-6-10-17(16)20)22-12-11-18(25)23-13-15-7-3-2-4-8-15;/h2-10H,11-14H2,1H3,(H,23,25)(H2,21,22,24);1H.
What are the key properties of N-benzyl-3-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?
N-benzyl-3-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 486.79 g/mol, XLogP of 3.33, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111175520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).