4-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide

C18H30N4O — CID 111890351

IUPAC4-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
SMILESCCC(CC)CN/C(=N\C)NCc1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C18H30N4O/c1-6-14(7-2)12-20-18(19-3)21-13-15-8-10-16(11-9-15)17(23)22(4)5/h8-11,14H,6-7,12-13H2,1-5H3,(H2,19,20,21)
InChIKeyWNDBOTCMUGDBRV-UHFFFAOYSA-N
MW318.47 g/mol
LogP2.49
Rot. Bonds7

About 4-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide

4-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide (PubChem CID 111890351) has the molecular formula C18H30N4O and a molecular weight of 318.47 g/mol. Its IUPAC name is 4-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
PubChem CID111890351
Molecular FormulaC18H30N4O
Molecular Weight318.47 g/mol
Exact Mass318.24
IUPAC Name4-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
SMILESCCC(CC)CN/C(=N\C)NCc1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C18H30N4O/c1-6-14(7-2)12-20-18(19-3)21-13-15-8-10-16(11-9-15)17(23)22(4)5/h8-11,14H,6-7,12-13H2,1-5H3,(H2,19,20,21)
InChIKeyWNDBOTCMUGDBRV-UHFFFAOYSA-N
XLogP2.49
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 52.49
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'}

Analyze 4-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide 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,N-diethyl-4-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111890457
4-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111891794
N-butan-2-yl-4-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111873620
4-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111875269
4-[[[N-(3-ethyl-2-pyrrolidin-1-ylpentyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111873539
4-[[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111873899
1-(2-ethylbutyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111778493
4-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111149451
1-(2-ethylbutyl)-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111891073
4-[[[N-[2-[ethyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111874005
1-(2-ethylbutyl)-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine
CID 111890915
N,N-dimethyl-4-[[(N'-methyl-N-nonylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 111386192

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide (CID 111890351) is 4-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide is CCC(CC)CN/C(=N\C)NCc1ccc(C(=O)N(C)C)cc1.
What is the InChIKey of 4-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide?
The InChIKey is WNDBOTCMUGDBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O/c1-6-14(7-2)12-20-18(19-3)21-13-15-8-10-16(11-9-15)17(23)22(4)5/h8-11,14H,6-7,12-13H2,1-5H3,(H2,19,20,21).
What are the key properties of 4-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide?
4-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide has a molecular weight of 318.47 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 111890351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).