2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;dihydrochloride

C15H30Cl2N4O4 — CID 120797311

IUPAC2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;dihydrochloride
SMILESCOCCNC(=O)CN1CCN(C(=O)[C@@H]2CC[C@H](CN)O2)CC1.Cl.Cl
InChIInChI=1S/C15H28N4O4.2ClH/c1-22-9-4-17-14(20)11-18-5-7-19(8-6-18)15(21)13-3-2-12(10-16)23-13;;/h12-13H,2-11,16H2,1H3,(H,17,20);2*1H/t12-,13+;;/m1../s1
InChIKeyGXPODMAWUYGAQZ-VAALMUBNSA-N
MW401.34 g/mol
LogP-0.76
Rot. Bonds7

About 2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;dihydrochloride

2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;dihydrochloride (PubChem CID 120797311) has the molecular formula C15H30Cl2N4O4 and a molecular weight of 401.34 g/mol. Its IUPAC name is 2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;dihydrochloride.

Molecular Properties

Compound Name2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;dihydrochloride
PubChem CID120797311
Molecular FormulaC15H30Cl2N4O4
Molecular Weight401.34 g/mol
Exact Mass400.16
IUPAC Name2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;dihydrochloride
SMILESCOCCNC(=O)CN1CCN(C(=O)[C@@H]2CC[C@H](CN)O2)CC1.Cl.Cl
InChIInChI=1S/C15H28N4O4.2ClH/c1-22-9-4-17-14(20)11-18-5-7-19(8-6-18)15(21)13-3-2-12(10-16)23-13;;/h12-13H,2-11,16H2,1H3,(H,17,20);2*1H/t12-,13+;;/m1../s1
InChIKeyGXPODMAWUYGAQZ-VAALMUBNSA-N
XLogP-0.76
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.34
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-N-ethylacetamide
CID 120797778
2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 120797158
2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-N-phenylacetamide
CID 120797578
2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-N,N-diethylacetamide
CID 120797382
N-(2-methoxyethyl)-2-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]acetamide;dihydrochloride
CID 119836395
2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 120797366
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 120792330
N-(2-methoxyethyl)-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetamide
CID 51072787
2-(4-hydroxypiperidin-1-yl)-N-(2-methoxyethyl)acetamide
CID 27070086
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 120797434
3-[[2-(4-aminopiperidin-1-yl)acetyl]amino]-N-(2-methoxyethyl)propanamide
CID 115738482
2-[4-(3-aminopropyl)piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 54956375

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;dihydrochloride?
The IUPAC name of 2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;dihydrochloride (CID 120797311) is 2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;dihydrochloride.
What is the SMILES notation for 2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;dihydrochloride?
The canonical SMILES for 2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;dihydrochloride is COCCNC(=O)CN1CCN(C(=O)[C@@H]2CC[C@H](CN)O2)CC1.Cl.Cl.
What is the InChIKey of 2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;dihydrochloride?
The InChIKey is GXPODMAWUYGAQZ-VAALMUBNSA-N. The full InChI is InChI=1S/C15H28N4O4.2ClH/c1-22-9-4-17-14(20)11-18-5-7-19(8-6-18)15(21)13-3-2-12(10-16)23-13;;/h12-13H,2-11,16H2,1H3,(H,17,20);2*1H/t12-,13+;;/m1../s1.
What are the key properties of 2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;dihydrochloride?
2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;dihydrochloride has a molecular weight of 401.34 g/mol, XLogP of -0.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;dihydrochloride is sourced from PubChem (CID 120797311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).