2-[[[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide

C19H36N6O2 — CID 111419673

IUPAC2-[[[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCCN/C(=N\CC(=O)N(C)C)N1CCN(CC(=O)N2CCCCCC2)CC1
InChIInChI=1S/C19H36N6O2/c1-4-20-19(21-15-17(26)22(2)3)25-13-11-23(12-14-25)16-18(27)24-9-7-5-6-8-10-24/h4-16H2,1-3H3,(H,20,21)
InChIKeyDWFJPFBDTAOXMR-UHFFFAOYSA-N
MW380.54 g/mol
LogP0.06
Rot. Bonds5

About 2-[[[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 111419673) has the molecular formula C19H36N6O2 and a molecular weight of 380.54 g/mol. Its IUPAC name is 2-[[[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID111419673
Molecular FormulaC19H36N6O2
Molecular Weight380.54 g/mol
Exact Mass380.29
IUPAC Name2-[[[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCCN/C(=N\CC(=O)N(C)C)N1CCN(CC(=O)N2CCCCCC2)CC1
InChIInChI=1S/C19H36N6O2/c1-4-20-19(21-15-17(26)22(2)3)25-13-11-23(12-14-25)16-18(27)24-9-7-5-6-8-10-24/h4-16H2,1-3H3,(H,20,21)
InChIKeyDWFJPFBDTAOXMR-UHFFFAOYSA-N
XLogP0.06
TPSA71.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 50.06
H-Bond Donors ≤ 51
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-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111367166
N,N-dimethyl-2-[[[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]-(propylamino)methylidene]amino]acetamide;hydroiodide
CID 110038556
2-[[butylamino-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111419850
2-[[(cyclohexylmethylamino)-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110038560
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide
CID 111367084
2-[[[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-(cyclopentylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110038538
N-ethyl-N'-(2-ethyl-2-hydroxybutyl)-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111419914
2-[[ethylamino-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 111412194
2-[[ethylamino-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111367152
N,N-dimethyl-2-[[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide
CID 110038196
N-ethyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide
CID 111984818
2-[[N-[2-(dimethylamino)-2-oxoethyl]-C-pyrrolidin-1-ylcarbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 119140029

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide (CID 111419673) is 2-[[[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide is CCN/C(=N\CC(=O)N(C)C)N1CCN(CC(=O)N2CCCCCC2)CC1.
What is the InChIKey of 2-[[[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is DWFJPFBDTAOXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N6O2/c1-4-20-19(21-15-17(26)22(2)3)25-13-11-23(12-14-25)16-18(27)24-9-7-5-6-8-10-24/h4-16H2,1-3H3,(H,20,21).
What are the key properties of 2-[[[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 380.54 g/mol, XLogP of 0.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111419673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).