2-[[[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide

C21H40N6O3 — CID 110038469

IUPAC2-[[[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCOCCN/C(=N\CC(=O)N(C)C)N1CCN(CC(=O)N2CC(C)CC(C)C2)CC1
InChIInChI=1S/C21H40N6O3/c1-17-12-18(2)15-27(14-17)20(29)16-25-7-9-26(10-8-25)21(22-6-11-30-5)23-13-19(28)24(3)4/h17-18H,6-16H2,1-5H3,(H,22,23)
InChIKeyNSPFMSSPYJIPHR-UHFFFAOYSA-N
MW424.59 g/mol
LogP-0.21
Rot. Bonds7

About 2-[[[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110038469) has the molecular formula C21H40N6O3 and a molecular weight of 424.59 g/mol. Its IUPAC name is 2-[[[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID110038469
Molecular FormulaC21H40N6O3
Molecular Weight424.59 g/mol
Exact Mass424.32
IUPAC Name2-[[[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCOCCN/C(=N\CC(=O)N(C)C)N1CCN(CC(=O)N2CC(C)CC(C)C2)CC1
InChIInChI=1S/C21H40N6O3/c1-17-12-18(2)15-27(14-17)20(29)16-25-7-9-26(10-8-25)21(22-6-11-30-5)23-13-19(28)24(3)4/h17-18H,6-16H2,1-5H3,(H,22,23)
InChIKeyNSPFMSSPYJIPHR-UHFFFAOYSA-N
XLogP-0.21
TPSA80.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
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-[[ethylamino-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 111412194
2-[[(cyclopentylamino)-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 110038409
2-[[(cyclopentylamino)-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110038408
1-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(2-methoxyethylamino)ethanone
CID 119836738
N,N-dimethyl-2-[[[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]-(propylamino)methylidene]amino]acetamide;hydroiodide
CID 110038556
2-[[(cyclohexylmethylamino)-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110038560
2-[[butylamino-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111419850
2-[[[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111419673
2-[[ethylamino-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111367166
2-[[[2-(furan-2-yl)ethylamino]-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 110053818
2-[[ethylamino-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111367152
2-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111154586

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide (CID 110038469) is 2-[[[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide is COCCN/C(=N\CC(=O)N(C)C)N1CCN(CC(=O)N2CC(C)CC(C)C2)CC1.
What is the InChIKey of 2-[[[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is NSPFMSSPYJIPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N6O3/c1-17-12-18(2)15-27(14-17)20(29)16-25-7-9-26(10-8-25)21(22-6-11-30-5)23-13-19(28)24(3)4/h17-18H,6-16H2,1-5H3,(H,22,23).
What are the key properties of 2-[[[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 424.59 g/mol, XLogP of -0.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110038469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).