3-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]-2,2-dimethylpropanamide

C17H31N5O3 — CID 111301765

IUPAC3-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]-2,2-dimethylpropanamide
SMILESCCN/C(=N\CC(C)(C)C(N)=O)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C17H31N5O3/c1-4-19-16(20-12-17(2,3)15(18)24)22-9-7-21(8-10-22)14(23)13-6-5-11-25-13/h13H,4-12H2,1-3H3,(H2,18,24)(H,19,20)
InChIKeyROLOKOLXYRLWMH-UHFFFAOYSA-N
MW353.47 g/mol
LogP-0.21
Rot. Bonds5

About 3-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]-2,2-dimethylpropanamide

3-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]-2,2-dimethylpropanamide (PubChem CID 111301765) has the molecular formula C17H31N5O3 and a molecular weight of 353.47 g/mol. Its IUPAC name is 3-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]-2,2-dimethylpropanamide
PubChem CID111301765
Molecular FormulaC17H31N5O3
Molecular Weight353.47 g/mol
Exact Mass353.24
IUPAC Name3-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]-2,2-dimethylpropanamide
SMILESCCN/C(=N\CC(C)(C)C(N)=O)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C17H31N5O3/c1-4-19-16(20-12-17(2,3)15(18)24)22-9-7-21(8-10-22)14(23)13-6-5-11-25-13/h13H,4-12H2,1-3H3,(H2,18,24)(H,19,20)
InChIKeyROLOKOLXYRLWMH-UHFFFAOYSA-N
XLogP-0.21
TPSA100.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
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

N-ethyl-4-(oxolane-2-carbonyl)-N'-propylpiperazine-1-carboximidamide;hydroiodide
CID 111302220
N-ethyl-N'-[(1-methylcyclopropyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 119161331
N'-(cyclobutylmethyl)-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 119131773
N-ethyl-N'-(2-ethylbutyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111984313
N-ethyl-N'-(2-ethylbutyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111984312
N-ethyl-N'-[(2-methylcyclopropyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 119131869
tert-butyl N-[3-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]propyl]carbamate;hydroiodide
CID 111302944
N'-(2-butoxyethyl)-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302935
N-[2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111301646
3-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]-2,2-dimethylpropanamide
CID 111143938
methyl 5-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]pentanoate
CID 111300333
N-ethyl-N'-[(3-methylcyclohexyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302687

Frequently Asked Questions

What is the IUPAC name of 3-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]-2,2-dimethylpropanamide?
The IUPAC name of 3-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]-2,2-dimethylpropanamide (CID 111301765) is 3-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]-2,2-dimethylpropanamide?
The canonical SMILES for 3-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]-2,2-dimethylpropanamide is CCN/C(=N\CC(C)(C)C(N)=O)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of 3-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]-2,2-dimethylpropanamide?
The InChIKey is ROLOKOLXYRLWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O3/c1-4-19-16(20-12-17(2,3)15(18)24)22-9-7-21(8-10-22)14(23)13-6-5-11-25-13/h13H,4-12H2,1-3H3,(H2,18,24)(H,19,20).
What are the key properties of 3-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]-2,2-dimethylpropanamide?
3-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]-2,2-dimethylpropanamide has a molecular weight of 353.47 g/mol, XLogP of -0.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]-2,2-dimethylpropanamide is sourced from PubChem (CID 111301765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).