(2S,5R)-5-(aminomethyl)-N-[2-(diethylamino)-4-methylpentyl]oxolane-2-carboxamide;dihydrochloride

C16H35Cl2N3O2 — CID 120797665

IUPAC(2S,5R)-5-(aminomethyl)-N-[2-(diethylamino)-4-methylpentyl]oxolane-2-carboxamide;dihydrochloride
SMILESCCN(CC)C(CNC(=O)[C@@H]1CC[C@H](CN)O1)CC(C)C.Cl.Cl
InChIInChI=1S/C16H33N3O2.2ClH/c1-5-19(6-2)13(9-12(3)4)11-18-16(20)15-8-7-14(10-17)21-15;;/h12-15H,5-11,17H2,1-4H3,(H,18,20);2*1H/t13?,14-,15+;;/m1../s1
InChIKeyKPIRFTADZQGXIK-VGMFDASISA-N
MW372.38 g/mol
LogP2.21
Rot. Bonds9

About (2S,5R)-5-(aminomethyl)-N-[2-(diethylamino)-4-methylpentyl]oxolane-2-carboxamide;dihydrochloride

(2S,5R)-5-(aminomethyl)-N-[2-(diethylamino)-4-methylpentyl]oxolane-2-carboxamide;dihydrochloride (PubChem CID 120797665) has the molecular formula C16H35Cl2N3O2 and a molecular weight of 372.38 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[2-(diethylamino)-4-methylpentyl]oxolane-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[2-(diethylamino)-4-methylpentyl]oxolane-2-carboxamide;dihydrochloride
PubChem CID120797665
Molecular FormulaC16H35Cl2N3O2
Molecular Weight372.38 g/mol
Exact Mass371.21
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[2-(diethylamino)-4-methylpentyl]oxolane-2-carboxamide;dihydrochloride
SMILESCCN(CC)C(CNC(=O)[C@@H]1CC[C@H](CN)O1)CC(C)C.Cl.Cl
InChIInChI=1S/C16H33N3O2.2ClH/c1-5-19(6-2)13(9-12(3)4)11-18-16(20)15-8-7-14(10-17)21-15;;/h12-15H,5-11,17H2,1-4H3,(H,18,20);2*1H/t13?,14-,15+;;/m1../s1
InChIKeyKPIRFTADZQGXIK-VGMFDASISA-N
XLogP2.21
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(aminomethyl)-N-(2,2-difluoroethyl)oxolane-2-carboxamide
CID 115406853
(2S,5R)-5-(aminomethyl)-N-[2-[butan-2-yl(methyl)amino]ethyl]oxolane-2-carboxamide;dihydrochloride
CID 120799727
(2S,5R)-5-(aminomethyl)-N-(2-hydroxy-4,4-dimethylpentyl)oxolane-2-carboxamide;hydrochloride
CID 120793983
3-amino-N-[2-(diethylamino)-4-methylpentyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119842264
5-(aminomethyl)-N-(5-methylhexyl)oxolane-2-carboxamide
CID 115325352
(2S,5R)-5-(aminomethyl)-N-(2-cyclohexyl-2-hydroxyethyl)oxolane-2-carboxamide;hydrochloride
CID 120788183
(2S,5R)-5-(aminomethyl)-N-[3-(diethylamino)propyl]oxolane-2-carboxamide
CID 120796832
(2S,5R)-5-(aminomethyl)-N-[4-(dimethylamino)-2-ethoxybutyl]oxolane-2-carboxamide
CID 120801306
(2S,5R)-5-(aminomethyl)-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]oxolane-2-carboxamide;dihydrochloride
CID 120798751
(2S,5R)-5-(aminomethyl)-N-(2-methyl-3-pyrazol-1-ylpropyl)oxolane-2-carboxamide;hydrochloride
CID 120788413
(2S,5R)-5-(aminomethyl)-N-[(1-propan-2-ylcyclopropyl)methyl]oxolane-2-carboxamide
CID 120794756
(2S,5R)-5-(aminomethyl)-N-[2-(3-methylpiperidin-1-yl)propyl]oxolane-2-carboxamide;dihydrochloride
CID 120798191

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-(diethylamino)-4-methylpentyl]oxolane-2-carboxamide;dihydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-(diethylamino)-4-methylpentyl]oxolane-2-carboxamide;dihydrochloride (CID 120797665) is (2S,5R)-5-(aminomethyl)-N-[2-(diethylamino)-4-methylpentyl]oxolane-2-carboxamide;dihydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[2-(diethylamino)-4-methylpentyl]oxolane-2-carboxamide;dihydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[2-(diethylamino)-4-methylpentyl]oxolane-2-carboxamide;dihydrochloride is CCN(CC)C(CNC(=O)[C@@H]1CC[C@H](CN)O1)CC(C)C.Cl.Cl.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[2-(diethylamino)-4-methylpentyl]oxolane-2-carboxamide;dihydrochloride?
The InChIKey is KPIRFTADZQGXIK-VGMFDASISA-N. The full InChI is InChI=1S/C16H33N3O2.2ClH/c1-5-19(6-2)13(9-12(3)4)11-18-16(20)15-8-7-14(10-17)21-15;;/h12-15H,5-11,17H2,1-4H3,(H,18,20);2*1H/t13?,14-,15+;;/m1../s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[2-(diethylamino)-4-methylpentyl]oxolane-2-carboxamide;dihydrochloride?
(2S,5R)-5-(aminomethyl)-N-[2-(diethylamino)-4-methylpentyl]oxolane-2-carboxamide;dihydrochloride has a molecular weight of 372.38 g/mol, XLogP of 2.21, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[2-(diethylamino)-4-methylpentyl]oxolane-2-carboxamide;dihydrochloride is sourced from PubChem (CID 120797665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).