3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]-N-ethylbenzamide

C19H24N4O — CID 110953022

IUPAC3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]-N-ethylbenzamide
SMILESCCNC(=O)c1cccc(CN/C(=N/C)NCc2ccccc2)c1
InChIInChI=1S/C19H24N4O/c1-3-21-18(24)17-11-7-10-16(12-17)14-23-19(20-2)22-13-15-8-5-4-6-9-15/h4-12H,3,13-14H2,1-2H3,(H,21,24)(H2,20,22,23)
InChIKeyHTAJZLPLFRGFBL-UHFFFAOYSA-N
MW324.43 g/mol
LogP2.30
Rot. Bonds6

About 3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]-N-ethylbenzamide

3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]-N-ethylbenzamide (PubChem CID 110953022) has the molecular formula C19H24N4O and a molecular weight of 324.43 g/mol. Its IUPAC name is 3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]-N-ethylbenzamide.

Molecular Properties

Compound Name3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]-N-ethylbenzamide
PubChem CID110953022
Molecular FormulaC19H24N4O
Molecular Weight324.43 g/mol
Exact Mass324.20
IUPAC Name3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]-N-ethylbenzamide
SMILESCCNC(=O)c1cccc(CN/C(=N/C)NCc2ccccc2)c1
InChIInChI=1S/C19H24N4O/c1-3-21-18(24)17-11-7-10-16(12-17)14-23-19(20-2)22-13-15-8-5-4-6-9-15/h4-12H,3,13-14H2,1-2H3,(H,21,24)(H2,20,22,23)
InChIKeyHTAJZLPLFRGFBL-UHFFFAOYSA-N
XLogP2.30
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 52.30
H-Bond Donors ≤ 53
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

3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]-N-ethylbenzamide;hydroiodide
CID 110917648
N-ethyl-3-[[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111359969
3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]-N-methylbenzamide;hydroiodide
CID 110952739
N-ethyl-3-[[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111856962
N-ethyl-3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 111126010
N-ethyl-3-[[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111418140
N-ethyl-3-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111345010
N-ethyl-3-[[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111854808
3-[[[N-[2-(diethylamino)-2-phenylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111010782
N-ethyl-3-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111605791
3-[[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide
CID 111648790
N-ethyl-3-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111257318

Frequently Asked Questions

What is the IUPAC name of 3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]-N-ethylbenzamide?
The IUPAC name of 3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]-N-ethylbenzamide (CID 110953022) is 3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]-N-ethylbenzamide.
What is the SMILES notation for 3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]-N-ethylbenzamide?
The canonical SMILES for 3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]-N-ethylbenzamide is CCNC(=O)c1cccc(CN/C(=N/C)NCc2ccccc2)c1.
What is the InChIKey of 3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]-N-ethylbenzamide?
The InChIKey is HTAJZLPLFRGFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O/c1-3-21-18(24)17-11-7-10-16(12-17)14-23-19(20-2)22-13-15-8-5-4-6-9-15/h4-12H,3,13-14H2,1-2H3,(H,21,24)(H2,20,22,23).
What are the key properties of 3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]-N-ethylbenzamide?
3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]-N-ethylbenzamide has a molecular weight of 324.43 g/mol, XLogP of 2.30, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]-N-ethylbenzamide is sourced from PubChem (CID 110953022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).