3-[2-[[N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide

C24H33N5O2 — CID 111631862

IUPAC3-[2-[[N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
SMILESCCC(C)NC(=O)c1cccc(CN/C(=N/C)NCCc2cccc(C(=O)NC)c2)c1
InChIInChI=1S/C24H33N5O2/c1-5-17(2)29-23(31)21-11-7-9-19(15-21)16-28-24(26-4)27-13-12-18-8-6-10-20(14-18)22(30)25-3/h6-11,14-15,17H,5,12-13,16H2,1-4H3,(H,25,30)(H,29,31)(H2,26,27,28)
InChIKeyYDKABJGFPREVLK-UHFFFAOYSA-N
MW423.56 g/mol
LogP2.48
Rot. Bonds9

About 3-[2-[[N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide

3-[2-[[N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide (PubChem CID 111631862) has the molecular formula C24H33N5O2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 3-[2-[[N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-[[N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
PubChem CID111631862
Molecular FormulaC24H33N5O2
Molecular Weight423.56 g/mol
Exact Mass423.26
IUPAC Name3-[2-[[N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
SMILESCCC(C)NC(=O)c1cccc(CN/C(=N/C)NCCc2cccc(C(=O)NC)c2)c1
InChIInChI=1S/C24H33N5O2/c1-5-17(2)29-23(31)21-11-7-9-19(15-21)16-28-24(26-4)27-13-12-18-8-6-10-20(14-18)22(30)25-3/h6-11,14-15,17H,5,12-13,16H2,1-4H3,(H,25,30)(H,29,31)(H2,26,27,28)
InChIKeyYDKABJGFPREVLK-UHFFFAOYSA-N
XLogP2.48
TPSA94.62 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-[2-[[N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-methyl-3-[2-[[N'-methyl-N-[[3-(propylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111631602
N-butan-2-yl-3-[[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111589575
3-[2-[[N'-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631728
N-butan-2-yl-3-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111348923
N-butan-2-yl-3-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 109472510
N-butan-2-yl-3-[[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111338801
3-[2-[[N-[[3-[(dimethylamino)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632016
N-methyl-3-[2-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]ethyl]benzamide
CID 111773376
3-[2-[[N-[(3-cyanophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633924
3-[[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 110939940
N-butan-2-yl-3-[[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]methyl]benzamide
CID 110948288
N-butan-2-yl-3-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]benzamide
CID 110980433

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide?
The IUPAC name of 3-[2-[[N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide (CID 111631862) is 3-[2-[[N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide.
What is the SMILES notation for 3-[2-[[N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide?
The canonical SMILES for 3-[2-[[N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide is CCC(C)NC(=O)c1cccc(CN/C(=N/C)NCCc2cccc(C(=O)NC)c2)c1.
What is the InChIKey of 3-[2-[[N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide?
The InChIKey is YDKABJGFPREVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O2/c1-5-17(2)29-23(31)21-11-7-9-19(15-21)16-28-24(26-4)27-13-12-18-8-6-10-20(14-18)22(30)25-3/h6-11,14-15,17H,5,12-13,16H2,1-4H3,(H,25,30)(H,29,31)(H2,26,27,28).
What are the key properties of 3-[2-[[N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide?
3-[2-[[N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide has a molecular weight of 423.56 g/mol, XLogP of 2.48, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide is sourced from PubChem (CID 111631862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).