N-benzyl-2-[[ethylamino-[methyl-[(4-methylsulfanylphenyl)methyl]amino]methylidene]amino]acetamide

C21H28N4OS — CID 111299261

IUPACN-benzyl-2-[[ethylamino-[methyl-[(4-methylsulfanylphenyl)methyl]amino]methylidene]amino]acetamide
SMILESCCN/C(=N\CC(=O)NCc1ccccc1)N(C)Cc1ccc(SC)cc1
InChIInChI=1S/C21H28N4OS/c1-4-22-21(25(2)16-18-10-12-19(27-3)13-11-18)24-15-20(26)23-14-17-8-6-5-7-9-17/h5-13H,4,14-16H2,1-3H3,(H,22,24)(H,23,26)
InChIKeyQKJYJJNKMMHASL-UHFFFAOYSA-N
MW384.55 g/mol
LogP3.12
Rot. Bonds8

About N-benzyl-2-[[ethylamino-[methyl-[(4-methylsulfanylphenyl)methyl]amino]methylidene]amino]acetamide

N-benzyl-2-[[ethylamino-[methyl-[(4-methylsulfanylphenyl)methyl]amino]methylidene]amino]acetamide (PubChem CID 111299261) has the molecular formula C21H28N4OS and a molecular weight of 384.55 g/mol. Its IUPAC name is N-benzyl-2-[[ethylamino-[methyl-[(4-methylsulfanylphenyl)methyl]amino]methylidene]amino]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[ethylamino-[methyl-[(4-methylsulfanylphenyl)methyl]amino]methylidene]amino]acetamide
PubChem CID111299261
Molecular FormulaC21H28N4OS
Molecular Weight384.55 g/mol
Exact Mass384.20
IUPAC NameN-benzyl-2-[[ethylamino-[methyl-[(4-methylsulfanylphenyl)methyl]amino]methylidene]amino]acetamide
SMILESCCN/C(=N\CC(=O)NCc1ccccc1)N(C)Cc1ccc(SC)cc1
InChIInChI=1S/C21H28N4OS/c1-4-22-21(25(2)16-18-10-12-19(27-3)13-11-18)24-15-20(26)23-14-17-8-6-5-7-9-17/h5-13H,4,14-16H2,1-3H3,(H,22,24)(H,23,26)
InChIKeyQKJYJJNKMMHASL-UHFFFAOYSA-N
XLogP3.12
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 53.12
H-Bond Donors ≤ 52
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

2-[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 110950631
N-benzyl-2-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111158586
3-ethyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 111298951
3-[[ethylamino-[methyl-[(4-methylsulfanylphenyl)methyl]amino]methylidene]amino]-N,N-dimethylpropanamide
CID 111299289
3-[[[ethylamino-[methyl-[(4-methylsulfanylphenyl)methyl]amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111299166
N-benzyl-2-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]acetamide
CID 111273935
3-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide
CID 111298841
4-[[[ethylamino-[methyl-[(4-methylsulfanylphenyl)methyl]amino]methylidene]amino]methyl]benzamide
CID 111298979
4-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111298816
N-benzyl-2-[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]acetamide
CID 111241599
2-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111287306
2-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide
CID 111299181

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[ethylamino-[methyl-[(4-methylsulfanylphenyl)methyl]amino]methylidene]amino]acetamide?
The IUPAC name of N-benzyl-2-[[ethylamino-[methyl-[(4-methylsulfanylphenyl)methyl]amino]methylidene]amino]acetamide (CID 111299261) is N-benzyl-2-[[ethylamino-[methyl-[(4-methylsulfanylphenyl)methyl]amino]methylidene]amino]acetamide.
What is the SMILES notation for N-benzyl-2-[[ethylamino-[methyl-[(4-methylsulfanylphenyl)methyl]amino]methylidene]amino]acetamide?
The canonical SMILES for N-benzyl-2-[[ethylamino-[methyl-[(4-methylsulfanylphenyl)methyl]amino]methylidene]amino]acetamide is CCN/C(=N\CC(=O)NCc1ccccc1)N(C)Cc1ccc(SC)cc1.
What is the InChIKey of N-benzyl-2-[[ethylamino-[methyl-[(4-methylsulfanylphenyl)methyl]amino]methylidene]amino]acetamide?
The InChIKey is QKJYJJNKMMHASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4OS/c1-4-22-21(25(2)16-18-10-12-19(27-3)13-11-18)24-15-20(26)23-14-17-8-6-5-7-9-17/h5-13H,4,14-16H2,1-3H3,(H,22,24)(H,23,26).
What are the key properties of N-benzyl-2-[[ethylamino-[methyl-[(4-methylsulfanylphenyl)methyl]amino]methylidene]amino]acetamide?
N-benzyl-2-[[ethylamino-[methyl-[(4-methylsulfanylphenyl)methyl]amino]methylidene]amino]acetamide has a molecular weight of 384.55 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[ethylamino-[methyl-[(4-methylsulfanylphenyl)methyl]amino]methylidene]amino]acetamide is sourced from PubChem (CID 111299261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).