2-(dimethylamino)-N-[3-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide

C22H33N5OS — CID 111520983

IUPAC2-(dimethylamino)-N-[3-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)CN(C)C)c1)NCC(C)Cc1cccs1
InChIInChI=1S/C22H33N5OS/c1-5-23-22(24-14-17(2)12-20-10-7-11-29-20)25-15-18-8-6-9-19(13-18)26-21(28)16-27(3)4/h6-11,13,17H,5,12,14-16H2,1-4H3,(H,26,28)(H2,23,24,25)
InChIKeyPKKRYQJVBWESQW-UHFFFAOYSA-N
MW415.61 g/mol
LogP3.18
Rot. Bonds10

About 2-(dimethylamino)-N-[3-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide

2-(dimethylamino)-N-[3-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide (PubChem CID 111520983) has the molecular formula C22H33N5OS and a molecular weight of 415.61 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[3-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-[3-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide
PubChem CID111520983
Molecular FormulaC22H33N5OS
Molecular Weight415.61 g/mol
Exact Mass415.24
IUPAC Name2-(dimethylamino)-N-[3-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)CN(C)C)c1)NCC(C)Cc1cccs1
InChIInChI=1S/C22H33N5OS/c1-5-23-22(24-14-17(2)12-20-10-7-11-29-20)25-15-18-8-6-9-19(13-18)26-21(28)16-27(3)4/h6-11,13,17H,5,12,14-16H2,1-4H3,(H,26,28)(H2,23,24,25)
InChIKeyPKKRYQJVBWESQW-UHFFFAOYSA-N
XLogP3.18
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.61
LogP ≤ 53.18
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

2-[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]-N-phenylacetamide
CID 111673826
2-(dimethylamino)-N-[3-[[[ethylamino-[(2-methyl-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111581961
4-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111673409
2-(dimethylamino)-N-[3-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111421490
2-(dimethylamino)-N-[3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]phenyl]acetamide
CID 111231735
2-(dimethylamino)-N-[3-[[[ethylamino-[[4-(trifluoromethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]acetamide
CID 111420341
2-(dimethylamino)-N-[3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111231734
1-ethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111673857
2-(dimethylamino)-N-[3-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111603182
2-(dimethylamino)-N-[3-[[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111665303
3-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 111674052
N-[3-[[[ethylamino-(2-methylpropylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111178511

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[3-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide?
The IUPAC name of 2-(dimethylamino)-N-[3-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide (CID 111520983) is 2-(dimethylamino)-N-[3-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide.
What is the SMILES notation for 2-(dimethylamino)-N-[3-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide?
The canonical SMILES for 2-(dimethylamino)-N-[3-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide is CCN/C(=N\Cc1cccc(NC(=O)CN(C)C)c1)NCC(C)Cc1cccs1.
What is the InChIKey of 2-(dimethylamino)-N-[3-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide?
The InChIKey is PKKRYQJVBWESQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5OS/c1-5-23-22(24-14-17(2)12-20-10-7-11-29-20)25-15-18-8-6-9-19(13-18)26-21(28)16-27(3)4/h6-11,13,17H,5,12,14-16H2,1-4H3,(H,26,28)(H2,23,24,25).
What are the key properties of 2-(dimethylamino)-N-[3-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide?
2-(dimethylamino)-N-[3-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide has a molecular weight of 415.61 g/mol, XLogP of 3.18, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[3-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide is sourced from PubChem (CID 111520983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).