3-methyl-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide

C17H28N4O — CID 110979411

IUPAC3-methyl-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(/NCCNC(=O)c1cccc(C)c1)NCCC(C)C
InChIInChI=1S/C17H28N4O/c1-13(2)8-9-20-17(18-4)21-11-10-19-16(22)15-7-5-6-14(3)12-15/h5-7,12-13H,8-11H2,1-4H3,(H,19,22)(H2,18,20,21)
InChIKeyGPJMSJBDHNTZIA-UHFFFAOYSA-N
MW304.44 g/mol
LogP1.94
Rot. Bonds7

About 3-methyl-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide

3-methyl-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide (PubChem CID 110979411) has the molecular formula C17H28N4O and a molecular weight of 304.44 g/mol. Its IUPAC name is 3-methyl-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide
PubChem CID110979411
Molecular FormulaC17H28N4O
Molecular Weight304.44 g/mol
Exact Mass304.23
IUPAC Name3-methyl-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(/NCCNC(=O)c1cccc(C)c1)NCCC(C)C
InChIInChI=1S/C17H28N4O/c1-13(2)8-9-20-17(18-4)21-11-10-19-16(22)15-7-5-6-14(3)12-15/h5-7,12-13H,8-11H2,1-4H3,(H,19,22)(H2,18,20,21)
InChIKeyGPJMSJBDHNTZIA-UHFFFAOYSA-N
XLogP1.94
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide
CID 110979349
N-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethyl]-3-methylbenzamide
CID 110967266
N-[2-[(N-hexyl-N'-methylcarbamimidoyl)amino]ethyl]-3-methylbenzamide;hydroiodide
CID 111161670
3-methyl-N-[2-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111258575
1-N-(3-methylbutyl)-3-N-[(3-methylphenyl)methyl]benzene-1,3-dicarboxamide
CID 109054298
N-[2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide
CID 111000099
N-[2-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide
CID 111606934
N-[2-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide
CID 111131865
N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]methyl]benzamide
CID 110977683
N-[2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide
CID 111394718
3-bromo-N-[2-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]ethyl]benzamide
CID 111971956
N-[2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide
CID 111693410

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of 3-methyl-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide (CID 110979411) is 3-methyl-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for 3-methyl-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for 3-methyl-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide is C/N=C(/NCCNC(=O)c1cccc(C)c1)NCCC(C)C.
What is the InChIKey of 3-methyl-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide?
The InChIKey is GPJMSJBDHNTZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O/c1-13(2)8-9-20-17(18-4)21-11-10-19-16(22)15-7-5-6-14(3)12-15/h5-7,12-13H,8-11H2,1-4H3,(H,19,22)(H2,18,20,21).
What are the key properties of 3-methyl-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide?
3-methyl-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide has a molecular weight of 304.44 g/mol, XLogP of 1.94, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 110979411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).