3-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-N-(2-chloro-4-methylphenyl)propanamide

C20H25ClN4O — CID 110954382

IUPAC3-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-N-(2-chloro-4-methylphenyl)propanamide
SMILESCCN/C(=N\Cc1ccccc1)NCCC(=O)Nc1ccc(C)cc1Cl
InChIInChI=1S/C20H25ClN4O/c1-3-22-20(24-14-16-7-5-4-6-8-16)23-12-11-19(26)25-18-10-9-15(2)13-17(18)21/h4-10,13H,3,11-12,14H2,1-2H3,(H,25,26)(H2,22,23,24)
InChIKeyNPBBRGNEJWIQDS-UHFFFAOYSA-N
MW372.90 g/mol
LogP3.73
Rot. Bonds7

About 3-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-N-(2-chloro-4-methylphenyl)propanamide

3-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-N-(2-chloro-4-methylphenyl)propanamide (PubChem CID 110954382) has the molecular formula C20H25ClN4O and a molecular weight of 372.90 g/mol. Its IUPAC name is 3-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-N-(2-chloro-4-methylphenyl)propanamide.

Molecular Properties

Compound Name3-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-N-(2-chloro-4-methylphenyl)propanamide
PubChem CID110954382
Molecular FormulaC20H25ClN4O
Molecular Weight372.90 g/mol
Exact Mass372.17
IUPAC Name3-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-N-(2-chloro-4-methylphenyl)propanamide
SMILESCCN/C(=N\Cc1ccccc1)NCCC(=O)Nc1ccc(C)cc1Cl
InChIInChI=1S/C20H25ClN4O/c1-3-22-20(24-14-16-7-5-4-6-8-16)23-12-11-19(26)25-18-10-9-15(2)13-17(18)21/h4-10,13H,3,11-12,14H2,1-2H3,(H,25,26)(H2,22,23,24)
InChIKeyNPBBRGNEJWIQDS-UHFFFAOYSA-N
XLogP3.73
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 53.73
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

N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]propanamide
CID 111259601
N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111217566
N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propanamide
CID 111552268
N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide
CID 111898929
N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-(3-hydroxy-3-phenylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111665109
N-(2-chloro-4-methylphenyl)-3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propanamide
CID 111903031
3-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-N-(2-chloro-4-methylphenyl)propanamide;hydroiodide
CID 111593319
3-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-N-propylpropanamide;hydroiodide
CID 110955045
N-(2-chloro-4-methylphenyl)-3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111395792
3-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(2-chloro-4-methylphenyl)propanamide;hydroiodide
CID 111151317
N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-[2-[3-methoxypropyl(methyl)amino]ethyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111651065
N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]propanamide
CID 111532151

Frequently Asked Questions

What is the IUPAC name of 3-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-N-(2-chloro-4-methylphenyl)propanamide?
The IUPAC name of 3-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-N-(2-chloro-4-methylphenyl)propanamide (CID 110954382) is 3-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-N-(2-chloro-4-methylphenyl)propanamide.
What is the SMILES notation for 3-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-N-(2-chloro-4-methylphenyl)propanamide?
The canonical SMILES for 3-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-N-(2-chloro-4-methylphenyl)propanamide is CCN/C(=N\Cc1ccccc1)NCCC(=O)Nc1ccc(C)cc1Cl.
What is the InChIKey of 3-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-N-(2-chloro-4-methylphenyl)propanamide?
The InChIKey is NPBBRGNEJWIQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O/c1-3-22-20(24-14-16-7-5-4-6-8-16)23-12-11-19(26)25-18-10-9-15(2)13-17(18)21/h4-10,13H,3,11-12,14H2,1-2H3,(H,25,26)(H2,22,23,24).
What are the key properties of 3-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-N-(2-chloro-4-methylphenyl)propanamide?
3-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-N-(2-chloro-4-methylphenyl)propanamide has a molecular weight of 372.90 g/mol, XLogP of 3.73, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-N-(2-chloro-4-methylphenyl)propanamide is sourced from PubChem (CID 110954382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).