4-[[[N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

C24H35ClIN5O — CID 111323961

IUPAC4-[[[N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCN(CC)C(CN/C(=N\C)NCc1ccc(C(=O)N(C)C)cc1)c1ccccc1Cl.I
InChIInChI=1S/C24H34ClN5O.HI/c1-6-30(7-2)22(20-10-8-9-11-21(20)25)17-28-24(26-3)27-16-18-12-14-19(15-13-18)23(31)29(4)5;/h8-15,22H,6-7,16-17H2,1-5H3,(H2,26,27,28);1H
InChIKeyTXIBDYFSRUMCCV-UHFFFAOYSA-N
MW571.94 g/mol
LogP4.41
Rot. Bonds9

About 4-[[[N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

4-[[[N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111323961) has the molecular formula C24H35ClIN5O and a molecular weight of 571.94 g/mol. Its IUPAC name is 4-[[[N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
PubChem CID111323961
Molecular FormulaC24H35ClIN5O
Molecular Weight571.94 g/mol
Exact Mass571.16
IUPAC Name4-[[[N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCN(CC)C(CN/C(=N\C)NCc1ccc(C(=O)N(C)C)cc1)c1ccccc1Cl.I
InChIInChI=1S/C24H34ClN5O.HI/c1-6-30(7-2)22(20-10-8-9-11-21(20)25)17-28-24(26-3)27-16-18-12-14-19(15-13-18)23(31)29(4)5;/h8-15,22H,6-7,16-17H2,1-5H3,(H2,26,27,28);1H
InChIKeyTXIBDYFSRUMCCV-UHFFFAOYSA-N
XLogP4.41
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.94
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

4-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111890351
N-tert-butyl-2-[[N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111323978
1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111323959
1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111323955
1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine;hydroiodide
CID 111324035
2-[[N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
CID 111323953
1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111323960
1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine
CID 111323850
4-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111149451
4-[[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111873899
N,N-dimethyl-4-[[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111326359
1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111323884

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The IUPAC name of 4-[[[N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (CID 111323961) is 4-[[[N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[[N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The canonical SMILES for 4-[[[N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is CCN(CC)C(CN/C(=N\C)NCc1ccc(C(=O)N(C)C)cc1)c1ccccc1Cl.I.
What is the InChIKey of 4-[[[N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The InChIKey is TXIBDYFSRUMCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34ClN5O.HI/c1-6-30(7-2)22(20-10-8-9-11-21(20)25)17-28-24(26-3)27-16-18-12-14-19(15-13-18)23(31)29(4)5;/h8-15,22H,6-7,16-17H2,1-5H3,(H2,26,27,28);1H.
What are the key properties of 4-[[[N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
4-[[[N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 571.94 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111323961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).