(2S)-1-[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]-3-(4-methylpiperidin-1-yl)propan-2-ol

C18H37N3O2 — CID 100842222

IUPAC(2S)-1-[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]-3-(4-methylpiperidin-1-yl)propan-2-ol
SMILESCCOCCN1CCN(C[C@@H](O)CN2CCC(C)CC2)C[C@@H]1C
InChIInChI=1S/C18H37N3O2/c1-4-23-12-11-21-10-9-20(13-17(21)3)15-18(22)14-19-7-5-16(2)6-8-19/h16-18,22H,4-15H2,1-3H3/t17-,18-/m0/s1
InChIKeyAKKNGPIBEYLNCI-ROUUACIJSA-N
MW327.51 g/mol
LogP1.12
Rot. Bonds8

About (2S)-1-[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]-3-(4-methylpiperidin-1-yl)propan-2-ol

(2S)-1-[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]-3-(4-methylpiperidin-1-yl)propan-2-ol (PubChem CID 100842222) has the molecular formula C18H37N3O2 and a molecular weight of 327.51 g/mol. Its IUPAC name is (2S)-1-[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]-3-(4-methylpiperidin-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]-3-(4-methylpiperidin-1-yl)propan-2-ol
PubChem CID100842222
Molecular FormulaC18H37N3O2
Molecular Weight327.51 g/mol
Exact Mass327.29
IUPAC Name(2S)-1-[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]-3-(4-methylpiperidin-1-yl)propan-2-ol
SMILESCCOCCN1CCN(C[C@@H](O)CN2CCC(C)CC2)C[C@@H]1C
InChIInChI=1S/C18H37N3O2/c1-4-23-12-11-21-10-9-20(13-17(21)3)15-18(22)14-19-7-5-16(2)6-8-19/h16-18,22H,4-15H2,1-3H3/t17-,18-/m0/s1
InChIKeyAKKNGPIBEYLNCI-ROUUACIJSA-N
XLogP1.12
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.51
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[4-(2-ethoxyethyl)piperazin-1-yl]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 95309026
(2R)-4-(cyclopentylmethyl)-1-(2-ethoxyethyl)-2-methylpiperazine
CID 124778699
(1R)-2-[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]-1-(4-propan-2-ylphenyl)ethanol
CID 95978212
(2R)-1-(2-ethoxyethyl)-2-methyl-4-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]piperazine
CID 124826688
(2S)-1-[4-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol
CID 95327073
(2R)-1-[4-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol
CID 95327071
1-chloro-3-(4-ethyl-3-methylpiperazin-1-yl)propan-2-ol
CID 112561665
3-(3-methylpyrrolidin-1-yl)propane-1,2-diol
CID 23396961
1-(2-ethoxyethyl)-2-methylpyrrolidine
CID 175912703
1-ethoxy-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-2-ol
CID 79089781
3-[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]-N,N-dimethylpropane-1-sulfonamide
CID 95347534
1-(2,6-dimethylthiomorpholin-4-yl)-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 111477005

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]-3-(4-methylpiperidin-1-yl)propan-2-ol?
The IUPAC name of (2S)-1-[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]-3-(4-methylpiperidin-1-yl)propan-2-ol (CID 100842222) is (2S)-1-[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]-3-(4-methylpiperidin-1-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]-3-(4-methylpiperidin-1-yl)propan-2-ol?
The canonical SMILES for (2S)-1-[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]-3-(4-methylpiperidin-1-yl)propan-2-ol is CCOCCN1CCN(C[C@@H](O)CN2CCC(C)CC2)C[C@@H]1C.
What is the InChIKey of (2S)-1-[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]-3-(4-methylpiperidin-1-yl)propan-2-ol?
The InChIKey is AKKNGPIBEYLNCI-ROUUACIJSA-N. The full InChI is InChI=1S/C18H37N3O2/c1-4-23-12-11-21-10-9-20(13-17(21)3)15-18(22)14-19-7-5-16(2)6-8-19/h16-18,22H,4-15H2,1-3H3/t17-,18-/m0/s1.
What are the key properties of (2S)-1-[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]-3-(4-methylpiperidin-1-yl)propan-2-ol?
(2S)-1-[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]-3-(4-methylpiperidin-1-yl)propan-2-ol has a molecular weight of 327.51 g/mol, XLogP of 1.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]-3-(4-methylpiperidin-1-yl)propan-2-ol is sourced from PubChem (CID 100842222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).