4-[[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide

C23H33N5O — CID 111873899

IUPAC4-[[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
SMILESC/N=C(/NCc1ccc(C(=O)N(C)C)cc1)NCC(c1ccc(C)cc1)N(C)C
InChIInChI=1S/C23H33N5O/c1-17-7-11-19(12-8-17)21(27(3)4)16-26-23(24-2)25-15-18-9-13-20(14-10-18)22(29)28(5)6/h7-14,21H,15-16H2,1-6H3,(H2,24,25,26)
InChIKeyFFRBIQCAIAQWPB-UHFFFAOYSA-N
MW395.55 g/mol
LogP2.66
Rot. Bonds7

About 4-[[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide

4-[[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide (PubChem CID 111873899) has the molecular formula C23H33N5O and a molecular weight of 395.55 g/mol. Its IUPAC name is 4-[[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
PubChem CID111873899
Molecular FormulaC23H33N5O
Molecular Weight395.55 g/mol
Exact Mass395.27
IUPAC Name4-[[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
SMILESC/N=C(/NCc1ccc(C(=O)N(C)C)cc1)NCC(c1ccc(C)cc1)N(C)C
InChIInChI=1S/C23H33N5O/c1-17-7-11-19(12-8-17)21(27(3)4)16-26-23(24-2)25-15-18-9-13-20(14-10-18)22(29)28(5)6/h7-14,21H,15-16H2,1-6H3,(H2,24,25,26)
InChIKeyFFRBIQCAIAQWPB-UHFFFAOYSA-N
XLogP2.66
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 52.66
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'}

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Related Compounds

4-[[[N-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873590
N,N-dimethyl-4-[[[N'-methyl-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111872888
4-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111890351
4-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111875269
1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-methyl-3-propylguanidine
CID 111227153
1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244979
N-ethyl-4-[[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]methyl]benzamide
CID 111622362
1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111250534
N,N-dimethyl-4-[[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111704686
1-[(4-chlorophenyl)methyl]-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine
CID 111132107
N-tert-butyl-2-[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111384851
4-[[[N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111323961

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide (CID 111873899) is 4-[[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide is C/N=C(/NCc1ccc(C(=O)N(C)C)cc1)NCC(c1ccc(C)cc1)N(C)C.
What is the InChIKey of 4-[[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide?
The InChIKey is FFRBIQCAIAQWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O/c1-17-7-11-19(12-8-17)21(27(3)4)16-26-23(24-2)25-15-18-9-13-20(14-10-18)22(29)28(5)6/h7-14,21H,15-16H2,1-6H3,(H2,24,25,26).
What are the key properties of 4-[[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide?
4-[[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide has a molecular weight of 395.55 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 111873899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).