N,N-dimethyl-3-[2-[[N'-methyl-N-[2-methyl-2-(2-methylphenyl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide

C24H35IN4O — CID 111668121

IUPACN,N-dimethyl-3-[2-[[N'-methyl-N-[2-methyl-2-(2-methylphenyl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESC/N=C(\NCCc1cccc(C(=O)N(C)C)c1)NCC(C)(C)c1ccccc1C.I
InChIInChI=1S/C24H34N4O.HI/c1-18-10-7-8-13-21(18)24(2,3)17-27-23(25-4)26-15-14-19-11-9-12-20(16-19)22(29)28(5)6;/h7-13,16H,14-15,17H2,1-6H3,(H2,25,26,27);1H
InChIKeyJGHLINYGKMRAAB-UHFFFAOYSA-N
MW522.48 g/mol
LogP4.00
Rot. Bonds7

About N,N-dimethyl-3-[2-[[N'-methyl-N-[2-methyl-2-(2-methylphenyl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide

N,N-dimethyl-3-[2-[[N'-methyl-N-[2-methyl-2-(2-methylphenyl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 111668121) has the molecular formula C24H35IN4O and a molecular weight of 522.48 g/mol. Its IUPAC name is N,N-dimethyl-3-[2-[[N'-methyl-N-[2-methyl-2-(2-methylphenyl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-3-[2-[[N'-methyl-N-[2-methyl-2-(2-methylphenyl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
PubChem CID111668121
Molecular FormulaC24H35IN4O
Molecular Weight522.48 g/mol
Exact Mass522.19
IUPAC NameN,N-dimethyl-3-[2-[[N'-methyl-N-[2-methyl-2-(2-methylphenyl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESC/N=C(\NCCc1cccc(C(=O)N(C)C)c1)NCC(C)(C)c1ccccc1C.I
InChIInChI=1S/C24H34N4O.HI/c1-18-10-7-8-13-21(18)24(2,3)17-27-23(25-4)26-15-14-19-11-9-12-20(16-19)22(29)28(5)6;/h7-13,16H,14-15,17H2,1-6H3,(H2,25,26,27);1H
InChIKeyJGHLINYGKMRAAB-UHFFFAOYSA-N
XLogP4.00
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.48
LogP ≤ 54.00
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

N,N-dimethyl-3-[2-[[N'-methyl-N-[2-methyl-2-(2-methylphenyl)propyl]carbamimidoyl]amino]ethyl]benzamide
CID 111668122
3-[2-[[N-[2-(4-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111670178
N,N-dimethyl-4-[[[N'-methyl-N-[2-methyl-2-(2-methylphenyl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111872884
3-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-N,N-dimethylbenzamide
CID 111668254
N,N-dimethyl-4-[[[N'-methyl-N-[2-methyl-2-(2-methylphenyl)propyl]carbamimidoyl]amino]methyl]benzamide
CID 111872885
3-[2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670275
N,N-dimethyl-3-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111669109
3-[2-[[N-[2-(3,5-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668601
3-[2-[[N-[2-(2-chlorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631550
3-[2-[(N-hexyl-N'-methylcarbamimidoyl)amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668679
3-[2-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111667924
N,N-dimethyl-3-[2-[[N'-methyl-N-[[1-(2-methylphenyl)cyclopropyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111668658

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[2-[[N'-methyl-N-[2-methyl-2-(2-methylphenyl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The IUPAC name of N,N-dimethyl-3-[2-[[N'-methyl-N-[2-methyl-2-(2-methylphenyl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide (CID 111668121) is N,N-dimethyl-3-[2-[[N'-methyl-N-[2-methyl-2-(2-methylphenyl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-3-[2-[[N'-methyl-N-[2-methyl-2-(2-methylphenyl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-3-[2-[[N'-methyl-N-[2-methyl-2-(2-methylphenyl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide is C/N=C(\NCCc1cccc(C(=O)N(C)C)c1)NCC(C)(C)c1ccccc1C.I.
What is the InChIKey of N,N-dimethyl-3-[2-[[N'-methyl-N-[2-methyl-2-(2-methylphenyl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The InChIKey is JGHLINYGKMRAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O.HI/c1-18-10-7-8-13-21(18)24(2,3)17-27-23(25-4)26-15-14-19-11-9-12-20(16-19)22(29)28(5)6;/h7-13,16H,14-15,17H2,1-6H3,(H2,25,26,27);1H.
What are the key properties of N,N-dimethyl-3-[2-[[N'-methyl-N-[2-methyl-2-(2-methylphenyl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
N,N-dimethyl-3-[2-[[N'-methyl-N-[2-methyl-2-(2-methylphenyl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 522.48 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[2-[[N'-methyl-N-[2-methyl-2-(2-methylphenyl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111668121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).