N-methyl-3-[2-[[N'-methyl-N-[4-(N-methylanilino)butyl]carbamimidoyl]amino]ethyl]benzamide

C23H33N5O — CID 111632064

IUPACN-methyl-3-[2-[[N'-methyl-N-[4-(N-methylanilino)butyl]carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(\NCCCCN(C)c1ccccc1)NCCc1cccc(C(=O)NC)c1
InChIInChI=1S/C23H33N5O/c1-24-22(29)20-11-9-10-19(18-20)14-16-27-23(25-2)26-15-7-8-17-28(3)21-12-5-4-6-13-21/h4-6,9-13,18H,7-8,14-17H2,1-3H3,(H,24,29)(H2,25,26,27)
InChIKeyYDZKKPNOTUMBGJ-UHFFFAOYSA-N
MW395.55 g/mol
LogP2.67
Rot. Bonds10

About N-methyl-3-[2-[[N'-methyl-N-[4-(N-methylanilino)butyl]carbamimidoyl]amino]ethyl]benzamide

N-methyl-3-[2-[[N'-methyl-N-[4-(N-methylanilino)butyl]carbamimidoyl]amino]ethyl]benzamide (PubChem CID 111632064) has the molecular formula C23H33N5O and a molecular weight of 395.55 g/mol. Its IUPAC name is N-methyl-3-[2-[[N'-methyl-N-[4-(N-methylanilino)butyl]carbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound NameN-methyl-3-[2-[[N'-methyl-N-[4-(N-methylanilino)butyl]carbamimidoyl]amino]ethyl]benzamide
PubChem CID111632064
Molecular FormulaC23H33N5O
Molecular Weight395.55 g/mol
Exact Mass395.27
IUPAC NameN-methyl-3-[2-[[N'-methyl-N-[4-(N-methylanilino)butyl]carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(\NCCCCN(C)c1ccccc1)NCCc1cccc(C(=O)NC)c1
InChIInChI=1S/C23H33N5O/c1-24-22(29)20-11-9-10-19(18-20)14-16-27-23(25-2)26-15-7-8-17-28(3)21-12-5-4-6-13-21/h4-6,9-13,18H,7-8,14-17H2,1-3H3,(H,24,29)(H2,25,26,27)
InChIKeyYDZKKPNOTUMBGJ-UHFFFAOYSA-N
XLogP2.67
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-methyl-3-[2-[[N'-methyl-N-[4-(N-methylanilino)butyl]carbamimidoyl]amino]ethyl]benzamide 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

3-[2-[[N-[3-[benzyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111633862
3-[2-[[N-ethyl-N'-[3-(N-methylanilino)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111631761
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-(3-phenoxypropyl)carbamimidoyl]amino]ethyl]benzamide
CID 111631794
3-[2-[[N-[3-(dipropylamino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634394
methyl 7-[[N'-methyl-N-[2-[3-(methylcarbamoyl)phenyl]ethyl]carbamimidoyl]amino]heptanoate;hydroiodide
CID 111632181
3-[2-[[N-[2-[ethyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632247
N-methyl-3-[2-[[N'-methyl-N-(3-phenylsulfanylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111632025
N-methyl-3-[2-[[N'-methyl-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]ethyl]benzamide
CID 111632711
3-[2-[[N-[3-(benzylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633471
N-methyl-3-[2-[[N'-methyl-N-(2-naphthalen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111631991

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[2-[[N'-methyl-N-[4-(N-methylanilino)butyl]carbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of N-methyl-3-[2-[[N'-methyl-N-[4-(N-methylanilino)butyl]carbamimidoyl]amino]ethyl]benzamide (CID 111632064) is N-methyl-3-[2-[[N'-methyl-N-[4-(N-methylanilino)butyl]carbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for N-methyl-3-[2-[[N'-methyl-N-[4-(N-methylanilino)butyl]carbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for N-methyl-3-[2-[[N'-methyl-N-[4-(N-methylanilino)butyl]carbamimidoyl]amino]ethyl]benzamide is C/N=C(\NCCCCN(C)c1ccccc1)NCCc1cccc(C(=O)NC)c1.
What is the InChIKey of N-methyl-3-[2-[[N'-methyl-N-[4-(N-methylanilino)butyl]carbamimidoyl]amino]ethyl]benzamide?
The InChIKey is YDZKKPNOTUMBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O/c1-24-22(29)20-11-9-10-19(18-20)14-16-27-23(25-2)26-15-7-8-17-28(3)21-12-5-4-6-13-21/h4-6,9-13,18H,7-8,14-17H2,1-3H3,(H,24,29)(H2,25,26,27).
What are the key properties of N-methyl-3-[2-[[N'-methyl-N-[4-(N-methylanilino)butyl]carbamimidoyl]amino]ethyl]benzamide?
N-methyl-3-[2-[[N'-methyl-N-[4-(N-methylanilino)butyl]carbamimidoyl]amino]ethyl]benzamide has a molecular weight of 395.55 g/mol, XLogP of 2.67, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[2-[[N'-methyl-N-[4-(N-methylanilino)butyl]carbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111632064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).