2-methyl-N-[2-[[N-methyl-C-[4-(2-methylpropyl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide

C16H33N5O — CID 111327006

IUPAC2-methyl-N-[2-[[N-methyl-C-[4-(2-methylpropyl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide
SMILESC/N=C(\NCCNC(=O)C(C)C)N1CCN(CC(C)C)CC1
InChIInChI=1S/C16H33N5O/c1-13(2)12-20-8-10-21(11-9-20)16(17-5)19-7-6-18-15(22)14(3)4/h13-14H,6-12H2,1-5H3,(H,17,19)(H,18,22)
InChIKeyTXYWIJBRVFYZIA-UHFFFAOYSA-N
MW311.47 g/mol
LogP0.61
Rot. Bonds6

About 2-methyl-N-[2-[[N-methyl-C-[4-(2-methylpropyl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide

2-methyl-N-[2-[[N-methyl-C-[4-(2-methylpropyl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide (PubChem CID 111327006) has the molecular formula C16H33N5O and a molecular weight of 311.47 g/mol. Its IUPAC name is 2-methyl-N-[2-[[N-methyl-C-[4-(2-methylpropyl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[2-[[N-methyl-C-[4-(2-methylpropyl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide
PubChem CID111327006
Molecular FormulaC16H33N5O
Molecular Weight311.47 g/mol
Exact Mass311.27
IUPAC Name2-methyl-N-[2-[[N-methyl-C-[4-(2-methylpropyl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide
SMILESC/N=C(\NCCNC(=O)C(C)C)N1CCN(CC(C)C)CC1
InChIInChI=1S/C16H33N5O/c1-13(2)12-20-8-10-21(11-9-20)16(17-5)19-7-6-18-15(22)14(3)4/h13-14H,6-12H2,1-5H3,(H,17,19)(H,18,22)
InChIKeyTXYWIJBRVFYZIA-UHFFFAOYSA-N
XLogP0.61
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-amino-N'-methyl-4-(2-methylpropyl)piperazine-1-carboximidamide
CID 104881910
N-[2-[[C-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111358853
N'-methyl-4-(2-methylpropyl)-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide
CID 111516163
N-[2-[[C-(4-ethoxypiperidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111959822
N'-methyl-4-(2-methylpropyl)-N-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111516164
N-methyl-2-[[N-methyl-C-[4-(2-methylpropyl)piperazin-1-yl]carbonimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 111501053
N-ethyl-4-(2-methylpropyl)piperazine-1-carboxamide
CID 115569927
N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide
CID 109484756
N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 109484755
2-methyl-N-[2-[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide
CID 111234051
2-[4-(2-methylpropyl)piperazin-1-yl]-2-oxoacetic acid
CID 2051289
4-(2-methylpropyl)piperazine-1-carbonyl chloride
CID 79887256

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-[[N-methyl-C-[4-(2-methylpropyl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide?
The IUPAC name of 2-methyl-N-[2-[[N-methyl-C-[4-(2-methylpropyl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide (CID 111327006) is 2-methyl-N-[2-[[N-methyl-C-[4-(2-methylpropyl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide.
What is the SMILES notation for 2-methyl-N-[2-[[N-methyl-C-[4-(2-methylpropyl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide?
The canonical SMILES for 2-methyl-N-[2-[[N-methyl-C-[4-(2-methylpropyl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide is C/N=C(\NCCNC(=O)C(C)C)N1CCN(CC(C)C)CC1.
What is the InChIKey of 2-methyl-N-[2-[[N-methyl-C-[4-(2-methylpropyl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide?
The InChIKey is TXYWIJBRVFYZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N5O/c1-13(2)12-20-8-10-21(11-9-20)16(17-5)19-7-6-18-15(22)14(3)4/h13-14H,6-12H2,1-5H3,(H,17,19)(H,18,22).
What are the key properties of 2-methyl-N-[2-[[N-methyl-C-[4-(2-methylpropyl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide?
2-methyl-N-[2-[[N-methyl-C-[4-(2-methylpropyl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide has a molecular weight of 311.47 g/mol, XLogP of 0.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-[[N-methyl-C-[4-(2-methylpropyl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide is sourced from PubChem (CID 111327006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).