N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]propanamide

C20H28ClN5OS — CID 111532151

IUPACN-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]propanamide
SMILESCCN/C(=N\CCc1ncc(CC)s1)NCCC(=O)Nc1ccc(C)cc1Cl
InChIInChI=1S/C20H28ClN5OS/c1-4-15-13-25-19(28-15)9-11-24-20(22-5-2)23-10-8-18(27)26-17-7-6-14(3)12-16(17)21/h6-7,12-13H,4-5,8-11H2,1-3H3,(H,26,27)(H2,22,23,24)
InChIKeyYEVMIPMPFUBDAN-UHFFFAOYSA-N
MW422.00 g/mol
LogP3.79
Rot. Bonds9

About N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]propanamide

N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]propanamide (PubChem CID 111532151) has the molecular formula C20H28ClN5OS and a molecular weight of 422.00 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]propanamide
PubChem CID111532151
Molecular FormulaC20H28ClN5OS
Molecular Weight422.00 g/mol
Exact Mass421.17
IUPAC NameN-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]propanamide
SMILESCCN/C(=N\CCc1ncc(CC)s1)NCCC(=O)Nc1ccc(C)cc1Cl
InChIInChI=1S/C20H28ClN5OS/c1-4-15-13-25-19(28-15)9-11-24-20(22-5-2)23-10-8-18(27)26-17-7-6-14(3)12-16(17)21/h6-7,12-13H,4-5,8-11H2,1-3H3,(H,26,27)(H2,22,23,24)
InChIKeyYEVMIPMPFUBDAN-UHFFFAOYSA-N
XLogP3.79
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.00
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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
N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propanamide
CID 111535072
N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]propanamide
CID 111259601
3-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-N-(2-chloro-4-methylphenyl)propanamide;hydroiodide
CID 111593319
1-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111532000
3-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-N-(2-chloro-4-methylphenyl)propanamide
CID 110954382
N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-(3-hydroxy-3-phenylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111665109
N-[2-[[N-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111533482
N-[2-[[N-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide
CID 111531497
N-[4-[2-[[N-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111533382
1-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-(2-phenylethyl)guanidine
CID 111510580
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'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]propanamide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]propanamide (CID 111532151) is N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]propanamide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]propanamide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]propanamide is CCN/C(=N\CCc1ncc(CC)s1)NCCC(=O)Nc1ccc(C)cc1Cl.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]propanamide?
The InChIKey is YEVMIPMPFUBDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN5OS/c1-4-15-13-25-19(28-15)9-11-24-20(22-5-2)23-10-8-18(27)26-17-7-6-14(3)12-16(17)21/h6-7,12-13H,4-5,8-11H2,1-3H3,(H,26,27)(H2,22,23,24).
What are the key properties of N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]propanamide?
N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]propanamide has a molecular weight of 422.00 g/mol, XLogP of 3.79, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]propanamide is sourced from PubChem (CID 111532151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).