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

C18H37N5O2 — CID 111366761

IUPAC2-[4-[N-ethyl-N'-(2-ethyl-2-hydroxybutyl)carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide
SMILESCCN/C(=N\CC(O)(CC)CC)N1CCN(CC(=O)NC(C)C)CC1
InChIInChI=1S/C18H37N5O2/c1-6-18(25,7-2)14-20-17(19-8-3)23-11-9-22(10-12-23)13-16(24)21-15(4)5/h15,25H,6-14H2,1-5H3,(H,19,20)(H,21,24)
InChIKeyHQHSFUFWFLLGIV-UHFFFAOYSA-N
MW355.53 g/mol
LogP0.65
Rot. Bonds8

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

2-[4-[N-ethyl-N'-(2-ethyl-2-hydroxybutyl)carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide (PubChem CID 111366761) has the molecular formula C18H37N5O2 and a molecular weight of 355.53 g/mol. Its IUPAC name is 2-[4-[N-ethyl-N'-(2-ethyl-2-hydroxybutyl)carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-[N-ethyl-N'-(2-ethyl-2-hydroxybutyl)carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide
PubChem CID111366761
Molecular FormulaC18H37N5O2
Molecular Weight355.53 g/mol
Exact Mass355.29
IUPAC Name2-[4-[N-ethyl-N'-(2-ethyl-2-hydroxybutyl)carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide
SMILESCCN/C(=N\CC(O)(CC)CC)N1CCN(CC(=O)NC(C)C)CC1
InChIInChI=1S/C18H37N5O2/c1-6-18(25,7-2)14-20-17(19-8-3)23-11-9-22(10-12-23)13-16(24)21-15(4)5/h15,25H,6-14H2,1-5H3,(H,19,20)(H,21,24)
InChIKeyHQHSFUFWFLLGIV-UHFFFAOYSA-N
XLogP0.65
TPSA80.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

N-ethyl-N'-(2-ethyl-2-hydroxybutyl)-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111419914
2-[4-[N'-[(4-bromo-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 111977431
2-[4-[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 111497791
N-ethyl-N'-(2-ethyl-2-hydroxybutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376406
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
2-[4-[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide
CID 111981930
2-[4-[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 111502545
N-ethyl-N'-(2-ethyl-2-hydroxybutyl)-3-methylpiperidine-1-carboximidamide
CID 111144020
2-[4-[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 111366661
4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carboxylate
CID 57374023
2-[4-[N'-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide
CID 111984772

Frequently Asked Questions

What is the IUPAC name of 2-[4-[N-ethyl-N'-(2-ethyl-2-hydroxybutyl)carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[4-[N-ethyl-N'-(2-ethyl-2-hydroxybutyl)carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide (CID 111366761) is 2-[4-[N-ethyl-N'-(2-ethyl-2-hydroxybutyl)carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-[N-ethyl-N'-(2-ethyl-2-hydroxybutyl)carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-[N-ethyl-N'-(2-ethyl-2-hydroxybutyl)carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide is CCN/C(=N\CC(O)(CC)CC)N1CCN(CC(=O)NC(C)C)CC1.
What is the InChIKey of 2-[4-[N-ethyl-N'-(2-ethyl-2-hydroxybutyl)carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The InChIKey is HQHSFUFWFLLGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N5O2/c1-6-18(25,7-2)14-20-17(19-8-3)23-11-9-22(10-12-23)13-16(24)21-15(4)5/h15,25H,6-14H2,1-5H3,(H,19,20)(H,21,24).
What are the key properties of 2-[4-[N-ethyl-N'-(2-ethyl-2-hydroxybutyl)carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide?
2-[4-[N-ethyl-N'-(2-ethyl-2-hydroxybutyl)carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide has a molecular weight of 355.53 g/mol, XLogP of 0.65, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[N-ethyl-N'-(2-ethyl-2-hydroxybutyl)carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 111366761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).