4-[[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide

C24H34N4O — CID 111649548

IUPAC4-[[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(CN/C(=N/C)NCCc2cc(C)cc(C)c2)cc1
InChIInChI=1S/C24H34N4O/c1-6-28(7-2)23(29)22-10-8-20(9-11-22)17-27-24(25-5)26-13-12-21-15-18(3)14-19(4)16-21/h8-11,14-16H,6-7,12-13,17H2,1-5H3,(H2,25,26,27)
InChIKeyKOXFLMYPZFZRLH-UHFFFAOYSA-N
MW394.56 g/mol
LogP3.69
Rot. Bonds8

About 4-[[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide

4-[[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide (PubChem CID 111649548) has the molecular formula C24H34N4O and a molecular weight of 394.56 g/mol. Its IUPAC name is 4-[[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide
PubChem CID111649548
Molecular FormulaC24H34N4O
Molecular Weight394.56 g/mol
Exact Mass394.27
IUPAC Name4-[[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(CN/C(=N/C)NCCc2cc(C)cc(C)c2)cc1
InChIInChI=1S/C24H34N4O/c1-6-28(7-2)23(29)22-10-8-20(9-11-22)17-27-24(25-5)26-13-12-21-15-18(3)14-19(4)16-21/h8-11,14-16H,6-7,12-13,17H2,1-5H3,(H2,25,26,27)
InChIKeyKOXFLMYPZFZRLH-UHFFFAOYSA-N
XLogP3.69
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 53.69
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'}

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Related Compounds

N,N-diethyl-4-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide
CID 111161285
4-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide;hydroiodide
CID 111248658
N,N-diethyl-4-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzamide
CID 111179369
N,N-diethyl-4-[[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111356533
4-[[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide
CID 111692432
N,N-diethyl-4-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111890457
4-[[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide
CID 111718590
4-[[[N-[2-(3,5-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111873979
N-[4-[[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111648629
3-[[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide
CID 111648790
N,N-diethyl-4-[[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111340832
N,N-diethyl-4-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 110979598

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide?
The IUPAC name of 4-[[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide (CID 111649548) is 4-[[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide?
The canonical SMILES for 4-[[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc(CN/C(=N/C)NCCc2cc(C)cc(C)c2)cc1.
What is the InChIKey of 4-[[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide?
The InChIKey is KOXFLMYPZFZRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O/c1-6-28(7-2)23(29)22-10-8-20(9-11-22)17-27-24(25-5)26-13-12-21-15-18(3)14-19(4)16-21/h8-11,14-16H,6-7,12-13,17H2,1-5H3,(H2,25,26,27).
What are the key properties of 4-[[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide?
4-[[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide has a molecular weight of 394.56 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide is sourced from PubChem (CID 111649548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).