2-[[(4-ethoxybutylamino)-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide

C21H37N5O2 — CID 111366089

IUPAC2-[[(4-ethoxybutylamino)-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide
SMILESCCOCCCCN/C(=N\CC(=O)N(C)C)NCCCN(C)c1ccccc1
InChIInChI=1S/C21H37N5O2/c1-5-28-17-10-9-14-22-21(24-18-20(27)25(2)3)23-15-11-16-26(4)19-12-7-6-8-13-19/h6-8,12-13H,5,9-11,14-18H2,1-4H3,(H2,22,23,24)
InChIKeyFTOVRCAQJXYTEP-UHFFFAOYSA-N
MW391.56 g/mol
LogP1.95
Rot. Bonds13

About 2-[[(4-ethoxybutylamino)-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide

2-[[(4-ethoxybutylamino)-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 111366089) has the molecular formula C21H37N5O2 and a molecular weight of 391.56 g/mol. Its IUPAC name is 2-[[(4-ethoxybutylamino)-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(4-ethoxybutylamino)-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide
PubChem CID111366089
Molecular FormulaC21H37N5O2
Molecular Weight391.56 g/mol
Exact Mass391.29
IUPAC Name2-[[(4-ethoxybutylamino)-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide
SMILESCCOCCCCN/C(=N\CC(=O)N(C)C)NCCCN(C)c1ccccc1
InChIInChI=1S/C21H37N5O2/c1-5-28-17-10-9-14-22-21(24-18-20(27)25(2)3)23-15-11-16-26(4)19-12-7-6-8-13-19/h6-8,12-13H,5,9-11,14-18H2,1-4H3,(H2,22,23,24)
InChIKeyFTOVRCAQJXYTEP-UHFFFAOYSA-N
XLogP1.95
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(4-propan-2-yloxybutylamino)methylidene]amino]acetamide;hydroiodide
CID 110033782
2-[[(3-ethoxypropylamino)-[3-(N-ethylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111365437
2-[[(cyclopropylmethylamino)-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364292
2-[[(3-ethoxypropylamino)-(3-phenoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111363796
N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(3-pyrazol-1-ylpropylamino)methylidene]amino]acetamide
CID 111365781
2-[[[(1-cyclopropyl-2-methoxyethyl)amino]-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110048709
1-(2-ethoxyethyl)-2-methyl-3-[3-(N-methylanilino)propyl]guanidine
CID 111894995
2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111262691
2-[[(4-ethoxybutylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111863155
2-[[(cyclopent-3-en-1-ylamino)-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110047193
N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-[3-(triazol-1-yl)propylamino]methylidene]amino]acetamide
CID 110034299
N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(thiolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110045846

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-ethoxybutylamino)-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(4-ethoxybutylamino)-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide (CID 111366089) is 2-[[(4-ethoxybutylamino)-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(4-ethoxybutylamino)-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(4-ethoxybutylamino)-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide is CCOCCCCN/C(=N\CC(=O)N(C)C)NCCCN(C)c1ccccc1.
What is the InChIKey of 2-[[(4-ethoxybutylamino)-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is FTOVRCAQJXYTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O2/c1-5-28-17-10-9-14-22-21(24-18-20(27)25(2)3)23-15-11-16-26(4)19-12-7-6-8-13-19/h6-8,12-13H,5,9-11,14-18H2,1-4H3,(H2,22,23,24).
What are the key properties of 2-[[(4-ethoxybutylamino)-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide?
2-[[(4-ethoxybutylamino)-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 391.56 g/mol, XLogP of 1.95, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-ethoxybutylamino)-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111366089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).