2,2-dimethyl-N-[2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide

C18H33N5O3 — CID 111302233

IUPAC2,2-dimethyl-N-[2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide
SMILESC/N=C(\NCCNC(=O)C(C)(C)C)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C18H33N5O3/c1-18(2,3)16(25)20-7-8-21-17(19-4)23-11-9-22(10-12-23)15(24)14-6-5-13-26-14/h14H,5-13H2,1-4H3,(H,19,21)(H,20,25)
InChIKeyNSWPPHNZVVQIDR-UHFFFAOYSA-N
MW367.49 g/mol
LogP0.05
Rot. Bonds4

About 2,2-dimethyl-N-[2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide

2,2-dimethyl-N-[2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide (PubChem CID 111302233) has the molecular formula C18H33N5O3 and a molecular weight of 367.49 g/mol. Its IUPAC name is 2,2-dimethyl-N-[2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide
PubChem CID111302233
Molecular FormulaC18H33N5O3
Molecular Weight367.49 g/mol
Exact Mass367.26
IUPAC Name2,2-dimethyl-N-[2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide
SMILESC/N=C(\NCCNC(=O)C(C)(C)C)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C18H33N5O3/c1-18(2,3)16(25)20-7-8-21-17(19-4)23-11-9-22(10-12-23)15(24)14-6-5-13-26-14/h14H,5-13H2,1-4H3,(H,19,21)(H,20,25)
InChIKeyNSWPPHNZVVQIDR-UHFFFAOYSA-N
XLogP0.05
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 50.05
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-(3,3-dimethylbutyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300975
N-(3,3-dimethylbutyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300974
N'-methyl-4-(oxolane-2-carbonyl)-N-propylpiperazine-1-carboximidamide
CID 111301255
tert-butyl N-[2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111302942
N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 119131930
N-methyl-3-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]propanamide
CID 119131848
N'-methyl-N-(2-methylsulfonylethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301589
N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300796
N-[2-[cyclopropyl(ethyl)amino]ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302541
3-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111301028
N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301957
N'-methyl-4-(oxolane-2-carbonyl)-N-(oxolan-3-ylmethyl)piperazine-1-carboximidamide
CID 111300281

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide (CID 111302233) is 2,2-dimethyl-N-[2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide is C/N=C(\NCCNC(=O)C(C)(C)C)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of 2,2-dimethyl-N-[2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide?
The InChIKey is NSWPPHNZVVQIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O3/c1-18(2,3)16(25)20-7-8-21-17(19-4)23-11-9-22(10-12-23)15(24)14-6-5-13-26-14/h14H,5-13H2,1-4H3,(H,19,21)(H,20,25).
What are the key properties of 2,2-dimethyl-N-[2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide?
2,2-dimethyl-N-[2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide has a molecular weight of 367.49 g/mol, XLogP of 0.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide is sourced from PubChem (CID 111302233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).