2-[[[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide

C18H33N5O — CID 110042530

IUPAC2-[[[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCCN/C(=N\CC(=O)N(C)C)N1CCN(C2CC3CCC2C3)CC1
InChIInChI=1S/C18H33N5O/c1-4-19-18(20-13-17(24)21(2)3)23-9-7-22(8-10-23)16-12-14-5-6-15(16)11-14/h14-16H,4-13H2,1-3H3,(H,19,20)
InChIKeyYWMVVVKHNRVPEV-UHFFFAOYSA-N
MW335.50 g/mol
LogP0.85
Rot. Bonds4

About 2-[[[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110042530) has the molecular formula C18H33N5O and a molecular weight of 335.50 g/mol. Its IUPAC name is 2-[[[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID110042530
Molecular FormulaC18H33N5O
Molecular Weight335.50 g/mol
Exact Mass335.27
IUPAC Name2-[[[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCCN/C(=N\CC(=O)N(C)C)N1CCN(C2CC3CCC2C3)CC1
InChIInChI=1S/C18H33N5O/c1-4-19-18(20-13-17(24)21(2)3)23-9-7-22(8-10-23)16-12-14-5-6-15(16)11-14/h14-16H,4-13H2,1-3H3,(H,19,20)
InChIKeyYWMVVVKHNRVPEV-UHFFFAOYSA-N
XLogP0.85
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.50
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[[[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-(cyclopentylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110042517
4-(2-bicyclo[2.2.1]heptanyl)-N-ethyl-N'-(2-hydroxyethyl)piperazine-1-carboximidamide
CID 111997601
N'-[(1-acetylpiperidin-4-yl)methyl]-4-(2-bicyclo[2.2.1]heptanyl)-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 119157411
2-[[ethylamino-(3-pentan-3-ylpyrrolidin-1-yl)methylidene]amino]-N,N-dimethylacetamide
CID 111744031
2-[[[3-(diethylamino)pyrrolidin-1-yl]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039084
N-[(1-acetylpiperidin-4-yl)methyl]-4-(2-bicyclo[2.2.1]heptanyl)-N'-methylpiperazine-1-carboximidamide
CID 119157414
2-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide
CID 110961763
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-bicyclo[2.2.1]heptanylamino)-[3-(ethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110042459
2-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111728018
2-[[butylamino-(4-cyclohexylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048015

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide (CID 110042530) is 2-[[[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide is CCN/C(=N\CC(=O)N(C)C)N1CCN(C2CC3CCC2C3)CC1.
What is the InChIKey of 2-[[[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is YWMVVVKHNRVPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O/c1-4-19-18(20-13-17(24)21(2)3)23-9-7-22(8-10-23)16-12-14-5-6-15(16)11-14/h14-16H,4-13H2,1-3H3,(H,19,20).
What are the key properties of 2-[[[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 335.50 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110042530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).