(2S,5R)-N-[3-(2-ethoxyethoxymethyl)phenyl]-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxamide

C24H41N3O4 — CID 99802631

IUPAC(2S,5R)-N-[3-(2-ethoxyethoxymethyl)phenyl]-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxamide
SMILESCCOCCOCc1cccc(NC(=O)N2C[C@@H](CC)N(CC(C)(C)O)C[C@@H]2CC)c1
InChIInChI=1S/C24H41N3O4/c1-6-21-16-27(22(7-2)15-26(21)18-24(4,5)29)23(28)25-20-11-9-10-19(14-20)17-31-13-12-30-8-3/h9-11,14,21-22,29H,6-8,12-13,15-18H2,1-5H3,(H,25,28)/t21-,22+/m1/s1
InChIKeyMWMKNYZIZPTRMX-YADHBBJMSA-N
MW435.61 g/mol
LogP3.72
Rot. Bonds11

About (2S,5R)-N-[3-(2-ethoxyethoxymethyl)phenyl]-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxamide

(2S,5R)-N-[3-(2-ethoxyethoxymethyl)phenyl]-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxamide (PubChem CID 99802631) has the molecular formula C24H41N3O4 and a molecular weight of 435.61 g/mol. Its IUPAC name is (2S,5R)-N-[3-(2-ethoxyethoxymethyl)phenyl]-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name(2S,5R)-N-[3-(2-ethoxyethoxymethyl)phenyl]-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxamide
PubChem CID99802631
Molecular FormulaC24H41N3O4
Molecular Weight435.61 g/mol
Exact Mass435.31
IUPAC Name(2S,5R)-N-[3-(2-ethoxyethoxymethyl)phenyl]-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxamide
SMILESCCOCCOCc1cccc(NC(=O)N2C[C@@H](CC)N(CC(C)(C)O)C[C@@H]2CC)c1
InChIInChI=1S/C24H41N3O4/c1-6-21-16-27(22(7-2)15-26(21)18-24(4,5)29)23(28)25-20-11-9-10-19(14-20)17-31-13-12-30-8-3/h9-11,14,21-22,29H,6-8,12-13,15-18H2,1-5H3,(H,25,28)/t21-,22+/m1/s1
InChIKeyMWMKNYZIZPTRMX-YADHBBJMSA-N
XLogP3.72
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.61
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R,5S)-N-[3-(1,3-dithiolan-2-yl)phenyl]-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxamide
CID 124861611
(2R,5S)-N-(4-carbamoyl-3-chlorophenyl)-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxamide
CID 100910480
2-amino-N-[3-(2-ethoxyethoxymethyl)phenyl]benzamide;hydrochloride
CID 119944525
(2R)-4-benzyl-N-[3-(ethoxymethyl)phenyl]-2-methylpiperazine-1-carboxamide
CID 166231411
4-amino-N-[3-(2-ethoxyethoxymethyl)phenyl]butanamide;hydrochloride
CID 119289103
2-amino-N-[3-(2-ethoxyethoxymethyl)phenyl]benzamide
CID 119944526
N-[3-(2-ethoxyethoxymethyl)phenyl]-4-methylsulfanylbenzamide
CID 78891809
3-amino-N-[3-(2-ethoxyethoxymethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119722895
3-[[3-(2-ethoxyethoxymethyl)anilino]methyl]benzoic acid
CID 122029521
N-[3-(2-ethoxyethoxymethyl)phenyl]-3,5-dimethyladamantane-1-carboxamide
CID 112837499
N-[3-(2-ethoxyethoxymethyl)phenyl]-3-piperidin-3-ylbutanamide;hydrochloride
CID 119722905
(2S)-4-methyl-N-[3-(2-phenoxyethoxymethyl)phenyl]-2-propan-2-ylpiperazine-1-carboxamide
CID 97257381

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-N-[3-(2-ethoxyethoxymethyl)phenyl]-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxamide?
The IUPAC name of (2S,5R)-N-[3-(2-ethoxyethoxymethyl)phenyl]-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxamide (CID 99802631) is (2S,5R)-N-[3-(2-ethoxyethoxymethyl)phenyl]-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxamide.
What is the SMILES notation for (2S,5R)-N-[3-(2-ethoxyethoxymethyl)phenyl]-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxamide?
The canonical SMILES for (2S,5R)-N-[3-(2-ethoxyethoxymethyl)phenyl]-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxamide is CCOCCOCc1cccc(NC(=O)N2C[C@@H](CC)N(CC(C)(C)O)C[C@@H]2CC)c1.
What is the InChIKey of (2S,5R)-N-[3-(2-ethoxyethoxymethyl)phenyl]-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxamide?
The InChIKey is MWMKNYZIZPTRMX-YADHBBJMSA-N. The full InChI is InChI=1S/C24H41N3O4/c1-6-21-16-27(22(7-2)15-26(21)18-24(4,5)29)23(28)25-20-11-9-10-19(14-20)17-31-13-12-30-8-3/h9-11,14,21-22,29H,6-8,12-13,15-18H2,1-5H3,(H,25,28)/t21-,22+/m1/s1.
What are the key properties of (2S,5R)-N-[3-(2-ethoxyethoxymethyl)phenyl]-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxamide?
(2S,5R)-N-[3-(2-ethoxyethoxymethyl)phenyl]-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxamide has a molecular weight of 435.61 g/mol, XLogP of 3.72, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-N-[3-(2-ethoxyethoxymethyl)phenyl]-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxamide is sourced from PubChem (CID 99802631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).