2-[4-(azepane-1-carbonyl)piperazin-1-yl]-2-methylpropanimidamide

C15H29N5O — CID 79157879

IUPAC2-[4-(azepane-1-carbonyl)piperazin-1-yl]-2-methylpropanimidamide
SMILES[H]/N=C(\N)C(C)(C)N1CCN(C(=O)N2CCCCCC2)CC1
InChIInChI=1S/C15H29N5O/c1-15(2,13(16)17)20-11-9-19(10-12-20)14(21)18-7-5-3-4-6-8-18/h3-12H2,1-2H3,(H3,16,17)
InChIKeyJOAQCWSTNSYNFR-UHFFFAOYSA-N
MW295.43 g/mol
LogP1.31
Rot. Bonds2

About 2-[4-(azepane-1-carbonyl)piperazin-1-yl]-2-methylpropanimidamide

2-[4-(azepane-1-carbonyl)piperazin-1-yl]-2-methylpropanimidamide (PubChem CID 79157879) has the molecular formula C15H29N5O and a molecular weight of 295.43 g/mol. Its IUPAC name is 2-[4-(azepane-1-carbonyl)piperazin-1-yl]-2-methylpropanimidamide.

Molecular Properties

Compound Name2-[4-(azepane-1-carbonyl)piperazin-1-yl]-2-methylpropanimidamide
PubChem CID79157879
Molecular FormulaC15H29N5O
Molecular Weight295.43 g/mol
Exact Mass295.24
IUPAC Name2-[4-(azepane-1-carbonyl)piperazin-1-yl]-2-methylpropanimidamide
SMILES[H]/N=C(\N)C(C)(C)N1CCN(C(=O)N2CCCCCC2)CC1
InChIInChI=1S/C15H29N5O/c1-15(2,13(16)17)20-11-9-19(10-12-20)14(21)18-7-5-3-4-6-8-18/h3-12H2,1-2H3,(H3,16,17)
InChIKeyJOAQCWSTNSYNFR-UHFFFAOYSA-N
XLogP1.31
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 51.31
H-Bond Donors ≤ 52
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-methyl-2-[4-(morpholine-4-carbonyl)piperazin-1-yl]propanimidamide
CID 79152526
azepan-1-yl-(4-tert-butylpiperazin-1-yl)methanone
CID 116654564
4-(4-tert-butylpiperazine-1-carbonyl)piperazine-1-carboxamide
CID 90909249
2-methyl-2-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]propanenitrile
CID 112723615
4-(piperidine-1-carbonyl)morpholine-2-carboximidamide
CID 79676441
2-[4-(cyclopropylsulfamoyl)piperazin-1-yl]-2-methylpropanimidamide
CID 114813234
azocan-1-yl-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 117068106
4-(2,2-dimethylpropanoyl)piperazine-1-carboximidamide
CID 66718761
ethane;piperidine-1-carboxamide
CID 176963561
2-methyl-2-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]propanoic acid
CID 83197573
(3-amino-3-methylazetidin-1-yl)-piperidin-1-ylmethanone
CID 79155212
(4-methylsulfonylpiperazin-1-yl)-piperidin-1-ylmethanone
CID 113220293

Frequently Asked Questions

What is the IUPAC name of 2-[4-(azepane-1-carbonyl)piperazin-1-yl]-2-methylpropanimidamide?
The IUPAC name of 2-[4-(azepane-1-carbonyl)piperazin-1-yl]-2-methylpropanimidamide (CID 79157879) is 2-[4-(azepane-1-carbonyl)piperazin-1-yl]-2-methylpropanimidamide.
What is the SMILES notation for 2-[4-(azepane-1-carbonyl)piperazin-1-yl]-2-methylpropanimidamide?
The canonical SMILES for 2-[4-(azepane-1-carbonyl)piperazin-1-yl]-2-methylpropanimidamide is [H]/N=C(\N)C(C)(C)N1CCN(C(=O)N2CCCCCC2)CC1.
What is the InChIKey of 2-[4-(azepane-1-carbonyl)piperazin-1-yl]-2-methylpropanimidamide?
The InChIKey is JOAQCWSTNSYNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N5O/c1-15(2,13(16)17)20-11-9-19(10-12-20)14(21)18-7-5-3-4-6-8-18/h3-12H2,1-2H3,(H3,16,17).
What are the key properties of 2-[4-(azepane-1-carbonyl)piperazin-1-yl]-2-methylpropanimidamide?
2-[4-(azepane-1-carbonyl)piperazin-1-yl]-2-methylpropanimidamide has a molecular weight of 295.43 g/mol, XLogP of 1.31, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azepane-1-carbonyl)piperazin-1-yl]-2-methylpropanimidamide is sourced from PubChem (CID 79157879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).