2-[[butylamino-[[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide

C20H35N5O2S — CID 111966397

IUPAC2-[[butylamino-[[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide
SMILESCCCCN/C(=N\CC(=O)N(C)C)NCC(c1ccc(C)s1)N1CCOCC1
InChIInChI=1S/C20H35N5O2S/c1-5-6-9-21-20(23-15-19(26)24(3)4)22-14-17(18-8-7-16(2)28-18)25-10-12-27-13-11-25/h7-8,17H,5-6,9-15H2,1-4H3,(H2,21,22,23)
InChIKeyRMTWFNPGDJZCJI-UHFFFAOYSA-N
MW409.60 g/mol
LogP1.85
Rot. Bonds9

About 2-[[butylamino-[[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide

2-[[butylamino-[[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 111966397) has the molecular formula C20H35N5O2S and a molecular weight of 409.60 g/mol. Its IUPAC name is 2-[[butylamino-[[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[butylamino-[[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide
PubChem CID111966397
Molecular FormulaC20H35N5O2S
Molecular Weight409.60 g/mol
Exact Mass409.25
IUPAC Name2-[[butylamino-[[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide
SMILESCCCCN/C(=N\CC(=O)N(C)C)NCC(c1ccc(C)s1)N1CCOCC1
InChIInChI=1S/C20H35N5O2S/c1-5-6-9-21-20(23-15-19(26)24(3)4)22-14-17(18-8-7-16(2)28-18)25-10-12-27-13-11-25/h7-8,17H,5-6,9-15H2,1-4H3,(H2,21,22,23)
InChIKeyRMTWFNPGDJZCJI-UHFFFAOYSA-N
XLogP1.85
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.60
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[(2-methoxyethylamino)-[[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110034595
2-[[(2-methoxyethylamino)-[[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110034594
2-methyl-1-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]-3-pentylguanidine
CID 111966041
2-[[butylamino-[[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 111309202
2-[[butylamino-[[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111309201
1-butyl-3-ethyl-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine
CID 111966077
2-[[butylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364860
2-[[butylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 111364861
2-[[[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111776233
2-[[(butan-2-ylamino)-[(2-morpholin-4-yl-2-thiophen-2-ylethyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 111545467
1-(3-methoxypropyl)-2-methyl-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111965938
2-[[[[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]amino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111365881

Frequently Asked Questions

What is the IUPAC name of 2-[[butylamino-[[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[butylamino-[[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide (CID 111966397) is 2-[[butylamino-[[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[butylamino-[[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[butylamino-[[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide is CCCCN/C(=N\CC(=O)N(C)C)NCC(c1ccc(C)s1)N1CCOCC1.
What is the InChIKey of 2-[[butylamino-[[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is RMTWFNPGDJZCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O2S/c1-5-6-9-21-20(23-15-19(26)24(3)4)22-14-17(18-8-7-16(2)28-18)25-10-12-27-13-11-25/h7-8,17H,5-6,9-15H2,1-4H3,(H2,21,22,23).
What are the key properties of 2-[[butylamino-[[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide?
2-[[butylamino-[[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 409.60 g/mol, XLogP of 1.85, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[butylamino-[[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111966397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).