N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]propanamide

C18H23ClN4OS — CID 111259601

IUPACN-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]propanamide
SMILESCCN/C(=N\Cc1cccs1)NCCC(=O)Nc1ccc(C)cc1Cl
InChIInChI=1S/C18H23ClN4OS/c1-3-20-18(22-12-14-5-4-10-25-14)21-9-8-17(24)23-16-7-6-13(2)11-15(16)19/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,23,24)(H2,20,21,22)
InChIKeyXRLGMXIFMCTPQH-UHFFFAOYSA-N
MW378.93 g/mol
LogP3.79
Rot. Bonds7

About N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]propanamide

N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]propanamide (PubChem CID 111259601) has the molecular formula C18H23ClN4OS and a molecular weight of 378.93 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]propanamide
PubChem CID111259601
Molecular FormulaC18H23ClN4OS
Molecular Weight378.93 g/mol
Exact Mass378.13
IUPAC NameN-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]propanamide
SMILESCCN/C(=N\Cc1cccs1)NCCC(=O)Nc1ccc(C)cc1Cl
InChIInChI=1S/C18H23ClN4OS/c1-3-20-18(22-12-14-5-4-10-25-14)21-9-8-17(24)23-16-7-6-13(2)11-15(16)19/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,23,24)(H2,20,21,22)
InChIKeyXRLGMXIFMCTPQH-UHFFFAOYSA-N
XLogP3.79
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.93
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide
CID 111898929
3-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-N-(2-chloro-4-methylphenyl)propanamide
CID 110954382
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'-[(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
N-[3-(2-chloro-4-methylanilino)-3-oxopropyl]thiophene-2-carboxamide
CID 17497031
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-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]propanamide
CID 111532151
3-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111259245
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

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]propanamide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]propanamide (CID 111259601) is N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]propanamide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]propanamide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]propanamide is CCN/C(=N\Cc1cccs1)NCCC(=O)Nc1ccc(C)cc1Cl.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]propanamide?
The InChIKey is XRLGMXIFMCTPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4OS/c1-3-20-18(22-12-14-5-4-10-25-14)21-9-8-17(24)23-16-7-6-13(2)11-15(16)19/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,23,24)(H2,20,21,22).
What are the key properties of N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]propanamide?
N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]propanamide has a molecular weight of 378.93 g/mol, XLogP of 3.79, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]propanamide is sourced from PubChem (CID 111259601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).