2-[[C-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-propan-2-ylacetamide

C19H36N6O2 — CID 119134014

IUPAC2-[[C-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-propan-2-ylacetamide
SMILESC/N=C(\NCC(=O)NC(C)C)N1CCN(CC(=O)N2CCCCCC2)CC1
InChIInChI=1S/C19H36N6O2/c1-16(2)22-17(26)14-21-19(20-3)25-12-10-23(11-13-25)15-18(27)24-8-6-4-5-7-9-24/h16H,4-15H2,1-3H3,(H,20,21)(H,22,26)
InChIKeyJNNSKCWMZRBMQN-UHFFFAOYSA-N
MW380.54 g/mol
LogP0.11
Rot. Bonds5

About 2-[[C-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-propan-2-ylacetamide

2-[[C-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-propan-2-ylacetamide (PubChem CID 119134014) has the molecular formula C19H36N6O2 and a molecular weight of 380.54 g/mol. Its IUPAC name is 2-[[C-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[[C-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-propan-2-ylacetamide
PubChem CID119134014
Molecular FormulaC19H36N6O2
Molecular Weight380.54 g/mol
Exact Mass380.29
IUPAC Name2-[[C-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-propan-2-ylacetamide
SMILESC/N=C(\NCC(=O)NC(C)C)N1CCN(CC(=O)N2CCCCCC2)CC1
InChIInChI=1S/C19H36N6O2/c1-16(2)22-17(26)14-21-19(20-3)25-12-10-23(11-13-25)15-18(27)24-8-6-4-5-7-9-24/h16H,4-15H2,1-3H3,(H,20,21)(H,22,26)
InChIKeyJNNSKCWMZRBMQN-UHFFFAOYSA-N
XLogP0.11
TPSA80.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 50.11
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'}

Analyze 2-[[C-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-propan-2-ylacetamide with MolForge

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Related Compounds

2-[[N-methyl-C-[4-(2-methylpropanoyl)piperazin-1-yl]carbonimidoyl]amino]-N-propan-2-ylacetamide;hydroiodide
CID 119132409
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide
CID 111419855
2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 30968389
2-[(2-oxo-2-piperidin-1-ylethyl)amino]-N-propan-2-ylacetamide
CID 43402015
4-[2-(azepan-1-yl)-2-oxoethyl]-N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide
CID 111520823
2-[[N-methyl-C-[4-(thiophen-2-ylmethyl)piperazin-1-yl]carbonimidoyl]amino]-N-propan-2-ylacetamide
CID 119133196
4-[2-(azepan-1-yl)-2-oxoethyl]-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide
CID 111520845
N-tert-butyl-2-[(N-methyl-C-piperidin-1-ylcarbonimidoyl)amino]acetamide
CID 75421284
N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide
CID 111517656
2-[4-[N-[(4-cyanophenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide
CID 111366636
2-[4-(N-cyclobutyl-N'-methylcarbamimidoyl)piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide
CID 119153497
N-[(3-hydroxythiolan-3-yl)methyl]-N'-methyl-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide
CID 119161656

Frequently Asked Questions

What is the IUPAC name of 2-[[C-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-propan-2-ylacetamide?
The IUPAC name of 2-[[C-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-propan-2-ylacetamide (CID 119134014) is 2-[[C-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[[C-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[[C-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-propan-2-ylacetamide is C/N=C(\NCC(=O)NC(C)C)N1CCN(CC(=O)N2CCCCCC2)CC1.
What is the InChIKey of 2-[[C-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-propan-2-ylacetamide?
The InChIKey is JNNSKCWMZRBMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N6O2/c1-16(2)22-17(26)14-21-19(20-3)25-12-10-23(11-13-25)15-18(27)24-8-6-4-5-7-9-24/h16H,4-15H2,1-3H3,(H,20,21)(H,22,26).
What are the key properties of 2-[[C-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-propan-2-ylacetamide?
2-[[C-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-propan-2-ylacetamide has a molecular weight of 380.54 g/mol, XLogP of 0.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[C-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-propan-2-ylacetamide is sourced from PubChem (CID 119134014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).