4-[[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide

C18H22ClIN4O — CID 111305354

IUPAC4-[[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(/NCc1ccc(C(N)=O)cc1)N(C)Cc1cccc(Cl)c1.I
InChIInChI=1S/C18H21ClN4O.HI/c1-21-18(23(2)12-14-4-3-5-16(19)10-14)22-11-13-6-8-15(9-7-13)17(20)24;/h3-10H,11-12H2,1-2H3,(H2,20,24)(H,21,22);1H
InChIKeyJCFKIBMNZXEPBM-UHFFFAOYSA-N
MW472.76 g/mol
LogP3.26
Rot. Bonds5

About 4-[[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide

4-[[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111305354) has the molecular formula C18H22ClIN4O and a molecular weight of 472.76 g/mol. Its IUPAC name is 4-[[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID111305354
Molecular FormulaC18H22ClIN4O
Molecular Weight472.76 g/mol
Exact Mass472.05
IUPAC Name4-[[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(/NCc1ccc(C(N)=O)cc1)N(C)Cc1cccc(Cl)c1.I
InChIInChI=1S/C18H21ClN4O.HI/c1-21-18(23(2)12-14-4-3-5-16(19)10-14)22-11-13-6-8-15(9-7-13)17(20)24;/h3-10H,11-12H2,1-2H3,(H2,20,24)(H,21,22);1H
InChIKeyJCFKIBMNZXEPBM-UHFFFAOYSA-N
XLogP3.26
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.76
LogP ≤ 53.26
H-Bond Donors ≤ 52
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-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111305342
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111305448
2-[3-[[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111305660
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111305930
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 111305731
4-[[[N-[2-(4-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111308175
N-[2-[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111305788
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111305522
4-[[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111284949
4-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-ethylbenzamide;hydroiodide
CID 110950335
N-[2-[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111305504
tert-butyl N-[2-[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111306014

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of 4-[[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111305354) is 4-[[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for 4-[[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for 4-[[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide is C/N=C(/NCc1ccc(C(N)=O)cc1)N(C)Cc1cccc(Cl)c1.I.
What is the InChIKey of 4-[[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is JCFKIBMNZXEPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O.HI/c1-21-18(23(2)12-14-4-3-5-16(19)10-14)22-11-13-6-8-15(9-7-13)17(20)24;/h3-10H,11-12H2,1-2H3,(H2,20,24)(H,21,22);1H.
What are the key properties of 4-[[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
4-[[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 472.76 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111305354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).