2-[4-[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide

C24H47N7O — CID 111497791

IUPAC2-[4-[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide
SMILESCCN/C(=N\CC1(N2CCCCC2)CCN(C)CC1)N1CCN(CC(=O)NC(C)C)CC1
InChIInChI=1S/C24H47N7O/c1-5-25-23(30-17-15-29(16-18-30)19-22(32)27-21(2)3)26-20-24(9-13-28(4)14-10-24)31-11-7-6-8-12-31/h21H,5-20H2,1-4H3,(H,25,26)(H,27,32)
InChIKeySCLFKYLJYXUKPV-UHFFFAOYSA-N
MW449.69 g/mol
LogP1.04
Rot. Bonds7

About 2-[4-[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide

2-[4-[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide (PubChem CID 111497791) has the molecular formula C24H47N7O and a molecular weight of 449.69 g/mol. Its IUPAC name is 2-[4-[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide
PubChem CID111497791
Molecular FormulaC24H47N7O
Molecular Weight449.69 g/mol
Exact Mass449.38
IUPAC Name2-[4-[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide
SMILESCCN/C(=N\CC1(N2CCCCC2)CCN(C)CC1)N1CCN(CC(=O)NC(C)C)CC1
InChIInChI=1S/C24H47N7O/c1-5-25-23(30-17-15-29(16-18-30)19-22(32)27-21(2)3)26-20-24(9-13-28(4)14-10-24)31-11-7-6-8-12-31/h21H,5-20H2,1-4H3,(H,25,26)(H,27,32)
InChIKeySCLFKYLJYXUKPV-UHFFFAOYSA-N
XLogP1.04
TPSA66.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.69
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-acetyl-N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111493491
N-ethyl-4-(furan-2-carbonyl)-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111497354
2-[4-[N-ethyl-N'-(2-ethyl-2-hydroxybutyl)carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 111366761
N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111497433
2-[4-[[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide
CID 111991659
3-(diethylamino)-N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide
CID 111991093
2-[4-[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide
CID 111981930
1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 111998943
2-[4-[N-ethyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 111366625
N-[2-[[ethylamino-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methylidene]amino]ethyl]-2-hydroxybenzamide
CID 111366603
1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine
CID 111292689
N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 111495273

Frequently Asked Questions

What is the IUPAC name of 2-[4-[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[4-[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide (CID 111497791) is 2-[4-[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide is CCN/C(=N\CC1(N2CCCCC2)CCN(C)CC1)N1CCN(CC(=O)NC(C)C)CC1.
What is the InChIKey of 2-[4-[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The InChIKey is SCLFKYLJYXUKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47N7O/c1-5-25-23(30-17-15-29(16-18-30)19-22(32)27-21(2)3)26-20-24(9-13-28(4)14-10-24)31-11-7-6-8-12-31/h21H,5-20H2,1-4H3,(H,25,26)(H,27,32).
What are the key properties of 2-[4-[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide?
2-[4-[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide has a molecular weight of 449.69 g/mol, XLogP of 1.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 111497791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).