3-[2-[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide

C23H34IN5O — CID 111631975

IUPAC3-[2-[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
SMILESC/N=C(/NCCc1cccc(C(=O)NC)c1)NCC(c1ccc(C)cc1)N(C)C.I
InChIInChI=1S/C23H33N5O.HI/c1-17-9-11-19(12-10-17)21(28(4)5)16-27-23(25-3)26-14-13-18-7-6-8-20(15-18)22(29)24-2;/h6-12,15,21H,13-14,16H2,1-5H3,(H,24,29)(H2,25,26,27);1H
InChIKeyVJFDBUZPMMRVEC-UHFFFAOYSA-N
MW523.46 g/mol
LogP2.98
Rot. Bonds8

About 3-[2-[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide

3-[2-[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide (PubChem CID 111631975) has the molecular formula C23H34IN5O and a molecular weight of 523.46 g/mol. Its IUPAC name is 3-[2-[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[2-[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
PubChem CID111631975
Molecular FormulaC23H34IN5O
Molecular Weight523.46 g/mol
Exact Mass523.18
IUPAC Name3-[2-[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
SMILESC/N=C(/NCCc1cccc(C(=O)NC)c1)NCC(c1ccc(C)cc1)N(C)C.I
InChIInChI=1S/C23H33N5O.HI/c1-17-9-11-19(12-10-17)21(28(4)5)16-27-23(25-3)26-14-13-18-7-6-8-20(15-18)22(29)24-2;/h6-12,15,21H,13-14,16H2,1-5H3,(H,24,29)(H2,25,26,27);1H
InChIKeyVJFDBUZPMMRVEC-UHFFFAOYSA-N
XLogP2.98
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.46
LogP ≤ 52.98
H-Bond Donors ≤ 53
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

3-[2-[[N-[2-(diethylamino)-2-thiophen-3-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632263
3-[2-[[N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111631631
N-methyl-3-[2-[[N'-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111634062
N-methyl-3-[[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111621753
3-[2-[[N-[2-[ethyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632247
methyl 2-methyl-3-[[N'-methyl-N-[2-[3-(methylcarbamoyl)phenyl]ethyl]carbamimidoyl]amino]propanoate
CID 111631562
N-methyl-3-[2-[(N'-methyl-N-pentylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
CID 111633886
3-[2-[[N-[3-(diethylamino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634579
N-methyl-3-[2-[[N'-methyl-N-(2-naphthalen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111631991
3-[2-[[N-[3-[benzyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111633862
N-methyl-3-[2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111631805
3-[2-[[N-[[3-[(dimethylamino)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632016

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The IUPAC name of 3-[2-[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide (CID 111631975) is 3-[2-[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide.
What is the SMILES notation for 3-[2-[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The canonical SMILES for 3-[2-[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide is C/N=C(/NCCc1cccc(C(=O)NC)c1)NCC(c1ccc(C)cc1)N(C)C.I.
What is the InChIKey of 3-[2-[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The InChIKey is VJFDBUZPMMRVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O.HI/c1-17-9-11-19(12-10-17)21(28(4)5)16-27-23(25-3)26-14-13-18-7-6-8-20(15-18)22(29)24-2;/h6-12,15,21H,13-14,16H2,1-5H3,(H,24,29)(H2,25,26,27);1H.
What are the key properties of 3-[2-[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
3-[2-[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide has a molecular weight of 523.46 g/mol, XLogP of 2.98, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide is sourced from PubChem (CID 111631975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).