2-[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide

C18H31IN4OS — CID 111610337

IUPAC2-[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NCCc1ccccc1)NCC(C)(C)SC.I
InChIInChI=1S/C18H30N4OS.HI/c1-5-19-17(22-14-18(2,3)24-4)21-13-16(23)20-12-11-15-9-7-6-8-10-15;/h6-10H,5,11-14H2,1-4H3,(H,20,23)(H2,19,21,22);1H
InChIKeyPQAYQUNGJXZWBO-UHFFFAOYSA-N
MW478.44 g/mol
LogP2.66
Rot. Bonds9

About 2-[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide

2-[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide (PubChem CID 111610337) has the molecular formula C18H31IN4OS and a molecular weight of 478.44 g/mol. Its IUPAC name is 2-[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
PubChem CID111610337
Molecular FormulaC18H31IN4OS
Molecular Weight478.44 g/mol
Exact Mass478.13
IUPAC Name2-[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NCCc1ccccc1)NCC(C)(C)SC.I
InChIInChI=1S/C18H30N4OS.HI/c1-5-19-17(22-14-18(2,3)24-4)21-13-16(23)20-12-11-15-9-7-6-8-10-15;/h6-10H,5,11-14H2,1-4H3,(H,20,23)(H2,19,21,22);1H
InChIKeyPQAYQUNGJXZWBO-UHFFFAOYSA-N
XLogP2.66
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.44
LogP ≤ 52.66
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[bis(ethylamino)methylideneamino]-N-(2-phenylethyl)acetamide
CID 110930238
2-[[ethylamino-[(2-methyl-2-thiophen-2-ylpropyl)amino]methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111581852
2-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111373338
2-[[ethylamino-(2-ethylbutylamino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111890978
2-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111373339
2-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111362450
2-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111001469
N-ethyl-3-[[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111610585
2-[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111609466
2-[[[2-(2-butoxyethoxy)ethylamino]-(ethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111693912
2-[[ethylamino-(3-phenylpropylamino)methylidene]amino]-N-propylacetamide
CID 111199790
N-(5-bromo-2-methylphenyl)-2-[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]acetamide;hydroiodide
CID 111611749

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide?
The IUPAC name of 2-[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide (CID 111610337) is 2-[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide is CCN/C(=N\CC(=O)NCCc1ccccc1)NCC(C)(C)SC.I.
What is the InChIKey of 2-[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide?
The InChIKey is PQAYQUNGJXZWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4OS.HI/c1-5-19-17(22-14-18(2,3)24-4)21-13-16(23)20-12-11-15-9-7-6-8-10-15;/h6-10H,5,11-14H2,1-4H3,(H,20,23)(H2,19,21,22);1H.
What are the key properties of 2-[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide?
2-[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide has a molecular weight of 478.44 g/mol, XLogP of 2.66, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide is sourced from PubChem (CID 111610337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).