(2S,5R)-5-(aminomethyl)-N-[4-(2,6-dimethylmorpholin-4-yl)butyl]oxolane-2-carboxamide;dihydrochloride

C16H33Cl2N3O3 — CID 120798713

IUPAC(2S,5R)-5-(aminomethyl)-N-[4-(2,6-dimethylmorpholin-4-yl)butyl]oxolane-2-carboxamide;dihydrochloride
SMILESCC1CN(CCCCNC(=O)[C@@H]2CC[C@H](CN)O2)CC(C)O1.Cl.Cl
InChIInChI=1S/C16H31N3O3.2ClH/c1-12-10-19(11-13(2)21-12)8-4-3-7-18-16(20)15-6-5-14(9-17)22-15;;/h12-15H,3-11,17H2,1-2H3,(H,18,20);2*1H/t12?,13?,14-,15+;;/m1../s1
InChIKeyVRTLWPLXMANMOP-ZBSNKYDTSA-N
MW386.36 g/mol
LogP1.34
Rot. Bonds7

About (2S,5R)-5-(aminomethyl)-N-[4-(2,6-dimethylmorpholin-4-yl)butyl]oxolane-2-carboxamide;dihydrochloride

(2S,5R)-5-(aminomethyl)-N-[4-(2,6-dimethylmorpholin-4-yl)butyl]oxolane-2-carboxamide;dihydrochloride (PubChem CID 120798713) has the molecular formula C16H33Cl2N3O3 and a molecular weight of 386.36 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[4-(2,6-dimethylmorpholin-4-yl)butyl]oxolane-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[4-(2,6-dimethylmorpholin-4-yl)butyl]oxolane-2-carboxamide;dihydrochloride
PubChem CID120798713
Molecular FormulaC16H33Cl2N3O3
Molecular Weight386.36 g/mol
Exact Mass385.19
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[4-(2,6-dimethylmorpholin-4-yl)butyl]oxolane-2-carboxamide;dihydrochloride
SMILESCC1CN(CCCCNC(=O)[C@@H]2CC[C@H](CN)O2)CC(C)O1.Cl.Cl
InChIInChI=1S/C16H31N3O3.2ClH/c1-12-10-19(11-13(2)21-12)8-4-3-7-18-16(20)15-6-5-14(9-17)22-15;;/h12-15H,3-11,17H2,1-2H3,(H,18,20);2*1H/t12?,13?,14-,15+;;/m1../s1
InChIKeyVRTLWPLXMANMOP-ZBSNKYDTSA-N
XLogP1.34
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 51.34
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

(2S,5R)-5-(aminomethyl)-N-[4-(3,5-dimethylpiperidin-1-yl)butyl]oxolane-2-carboxamide;dihydrochloride
CID 120798325
5-(aminomethyl)-N-(5-methylhexyl)oxolane-2-carboxamide
CID 115325352
(2S,5R)-5-(aminomethyl)-N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]oxolane-2-carboxamide
CID 120797858
4-amino-N-[4-(2,6-dimethylmorpholin-4-yl)butyl]butanamide;dihydrochloride
CID 119858913
5-(aminomethyl)-N-hex-5-ynyloxolane-2-carboxamide
CID 106212939
3-amino-N-[4-(2,6-dimethylmorpholin-4-yl)butyl]cyclopentane-1-carboxamide
CID 119858858
(2S,5R)-5-(aminomethyl)-N-[2-(2-methylpiperidin-1-yl)ethyl]oxolane-2-carboxamide;dihydrochloride
CID 120798205
(2S,5R)-5-(aminomethyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]oxolane-2-carboxamide;hydrochloride
CID 120789211
N-[4-(2,6-dimethylmorpholin-4-yl)butyl]morpholine-2-carboxamide;dihydrochloride
CID 119858903
(2S,5R)-5-(aminomethyl)-N-[3-(diethylamino)propyl]oxolane-2-carboxamide
CID 120796832
(2S,5R)-5-(aminomethyl)-N-(3-butoxypropyl)oxolane-2-carboxamide
CID 120783198
2-amino-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]acetamide
CID 119841025

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[4-(2,6-dimethylmorpholin-4-yl)butyl]oxolane-2-carboxamide;dihydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[4-(2,6-dimethylmorpholin-4-yl)butyl]oxolane-2-carboxamide;dihydrochloride (CID 120798713) is (2S,5R)-5-(aminomethyl)-N-[4-(2,6-dimethylmorpholin-4-yl)butyl]oxolane-2-carboxamide;dihydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[4-(2,6-dimethylmorpholin-4-yl)butyl]oxolane-2-carboxamide;dihydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[4-(2,6-dimethylmorpholin-4-yl)butyl]oxolane-2-carboxamide;dihydrochloride is CC1CN(CCCCNC(=O)[C@@H]2CC[C@H](CN)O2)CC(C)O1.Cl.Cl.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[4-(2,6-dimethylmorpholin-4-yl)butyl]oxolane-2-carboxamide;dihydrochloride?
The InChIKey is VRTLWPLXMANMOP-ZBSNKYDTSA-N. The full InChI is InChI=1S/C16H31N3O3.2ClH/c1-12-10-19(11-13(2)21-12)8-4-3-7-18-16(20)15-6-5-14(9-17)22-15;;/h12-15H,3-11,17H2,1-2H3,(H,18,20);2*1H/t12?,13?,14-,15+;;/m1../s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[4-(2,6-dimethylmorpholin-4-yl)butyl]oxolane-2-carboxamide;dihydrochloride?
(2S,5R)-5-(aminomethyl)-N-[4-(2,6-dimethylmorpholin-4-yl)butyl]oxolane-2-carboxamide;dihydrochloride has a molecular weight of 386.36 g/mol, XLogP of 1.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[4-(2,6-dimethylmorpholin-4-yl)butyl]oxolane-2-carboxamide;dihydrochloride is sourced from PubChem (CID 120798713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).