2-[[ethylamino-[(2-methyl-2-thiophen-2-ylpropyl)amino]methylidene]amino]-N-(2-phenylethyl)acetamide

C21H30N4OS — CID 111581852

IUPAC2-[[ethylamino-[(2-methyl-2-thiophen-2-ylpropyl)amino]methylidene]amino]-N-(2-phenylethyl)acetamide
SMILESCCN/C(=N\CC(=O)NCCc1ccccc1)NCC(C)(C)c1cccs1
InChIInChI=1S/C21H30N4OS/c1-4-22-20(25-16-21(2,3)18-11-8-14-27-18)24-15-19(26)23-13-12-17-9-6-5-7-10-17/h5-11,14H,4,12-13,15-16H2,1-3H3,(H,23,26)(H2,22,24,25)
InChIKeyIBPHDSHZYNKLDH-UHFFFAOYSA-N
MW386.57 g/mol
LogP2.94
Rot. Bonds9

About 2-[[ethylamino-[(2-methyl-2-thiophen-2-ylpropyl)amino]methylidene]amino]-N-(2-phenylethyl)acetamide

2-[[ethylamino-[(2-methyl-2-thiophen-2-ylpropyl)amino]methylidene]amino]-N-(2-phenylethyl)acetamide (PubChem CID 111581852) has the molecular formula C21H30N4OS and a molecular weight of 386.57 g/mol. Its IUPAC name is 2-[[ethylamino-[(2-methyl-2-thiophen-2-ylpropyl)amino]methylidene]amino]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[[ethylamino-[(2-methyl-2-thiophen-2-ylpropyl)amino]methylidene]amino]-N-(2-phenylethyl)acetamide
PubChem CID111581852
Molecular FormulaC21H30N4OS
Molecular Weight386.57 g/mol
Exact Mass386.21
IUPAC Name2-[[ethylamino-[(2-methyl-2-thiophen-2-ylpropyl)amino]methylidene]amino]-N-(2-phenylethyl)acetamide
SMILESCCN/C(=N\CC(=O)NCCc1ccccc1)NCC(C)(C)c1cccs1
InChIInChI=1S/C21H30N4OS/c1-4-22-20(25-16-21(2,3)18-11-8-14-27-18)24-15-19(26)23-13-12-17-9-6-5-7-10-17/h5-11,14H,4,12-13,15-16H2,1-3H3,(H,23,26)(H2,22,24,25)
InChIKeyIBPHDSHZYNKLDH-UHFFFAOYSA-N
XLogP2.94
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.57
LogP ≤ 52.94
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

2-[bis(ethylamino)methylideneamino]-N-(2-phenylethyl)acetamide
CID 110930238
2-[[ethylamino-[(2-methyl-2-thiophen-2-ylpropyl)amino]methylidene]amino]-N-(4-hydroxyphenyl)acetamide
CID 111985239
2-[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111610337
2-[[ethylamino-[(2-methyl-2-thiophen-2-ylpropyl)amino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111581324
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-phenylethyl)guanidine;hydroiodide
CID 109420187
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111582515
2-[[ethylamino-(2-ethylbutylamino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111890978
2-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111001469
2-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111373339
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(3-phenylpropyl)guanidine
CID 109420424
2-[[[2-(2-butoxyethoxy)ethylamino]-(ethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111693912
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111581880

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-[(2-methyl-2-thiophen-2-ylpropyl)amino]methylidene]amino]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[[ethylamino-[(2-methyl-2-thiophen-2-ylpropyl)amino]methylidene]amino]-N-(2-phenylethyl)acetamide (CID 111581852) is 2-[[ethylamino-[(2-methyl-2-thiophen-2-ylpropyl)amino]methylidene]amino]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[[ethylamino-[(2-methyl-2-thiophen-2-ylpropyl)amino]methylidene]amino]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[[ethylamino-[(2-methyl-2-thiophen-2-ylpropyl)amino]methylidene]amino]-N-(2-phenylethyl)acetamide is CCN/C(=N\CC(=O)NCCc1ccccc1)NCC(C)(C)c1cccs1.
What is the InChIKey of 2-[[ethylamino-[(2-methyl-2-thiophen-2-ylpropyl)amino]methylidene]amino]-N-(2-phenylethyl)acetamide?
The InChIKey is IBPHDSHZYNKLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4OS/c1-4-22-20(25-16-21(2,3)18-11-8-14-27-18)24-15-19(26)23-13-12-17-9-6-5-7-10-17/h5-11,14H,4,12-13,15-16H2,1-3H3,(H,23,26)(H2,22,24,25).
What are the key properties of 2-[[ethylamino-[(2-methyl-2-thiophen-2-ylpropyl)amino]methylidene]amino]-N-(2-phenylethyl)acetamide?
2-[[ethylamino-[(2-methyl-2-thiophen-2-ylpropyl)amino]methylidene]amino]-N-(2-phenylethyl)acetamide has a molecular weight of 386.57 g/mol, XLogP of 2.94, 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-thiophen-2-ylpropyl)amino]methylidene]amino]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 111581852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).