(2S,5R)-5-(aminomethyl)-N-[4-(3,5-dimethylpiperidin-1-yl)butyl]oxolane-2-carboxamide;dihydrochloride

C17H35Cl2N3O2 — CID 120798325

IUPAC(2S,5R)-5-(aminomethyl)-N-[4-(3,5-dimethylpiperidin-1-yl)butyl]oxolane-2-carboxamide;dihydrochloride
SMILESCC1CC(C)CN(CCCCNC(=O)[C@@H]2CC[C@H](CN)O2)C1.Cl.Cl
InChIInChI=1S/C17H33N3O2.2ClH/c1-13-9-14(2)12-20(11-13)8-4-3-7-19-17(21)16-6-5-15(10-18)22-16;;/h13-16H,3-12,18H2,1-2H3,(H,19,21);2*1H/t13?,14?,15-,16+;;/m1../s1
InChIKeyUNAWNYBCGKEKBM-BYKPPLSGSA-N
MW384.39 g/mol
LogP2.21
Rot. Bonds7

About (2S,5R)-5-(aminomethyl)-N-[4-(3,5-dimethylpiperidin-1-yl)butyl]oxolane-2-carboxamide;dihydrochloride

(2S,5R)-5-(aminomethyl)-N-[4-(3,5-dimethylpiperidin-1-yl)butyl]oxolane-2-carboxamide;dihydrochloride (PubChem CID 120798325) has the molecular formula C17H35Cl2N3O2 and a molecular weight of 384.39 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[4-(3,5-dimethylpiperidin-1-yl)butyl]oxolane-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[4-(3,5-dimethylpiperidin-1-yl)butyl]oxolane-2-carboxamide;dihydrochloride
PubChem CID120798325
Molecular FormulaC17H35Cl2N3O2
Molecular Weight384.39 g/mol
Exact Mass383.21
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[4-(3,5-dimethylpiperidin-1-yl)butyl]oxolane-2-carboxamide;dihydrochloride
SMILESCC1CC(C)CN(CCCCNC(=O)[C@@H]2CC[C@H](CN)O2)C1.Cl.Cl
InChIInChI=1S/C17H33N3O2.2ClH/c1-13-9-14(2)12-20(11-13)8-4-3-7-19-17(21)16-6-5-15(10-18)22-16;;/h13-16H,3-12,18H2,1-2H3,(H,19,21);2*1H/t13?,14?,15-,16+;;/m1../s1
InChIKeyUNAWNYBCGKEKBM-BYKPPLSGSA-N
XLogP2.21
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2,6-dimethylmorpholin-4-yl)butyl]oxolane-2-carboxamide;dihydrochloride
CID 120798713
5-(aminomethyl)-N-(5-methylhexyl)oxolane-2-carboxamide
CID 115325352
3-amino-N-[4-(3,5-dimethylpiperidin-1-yl)butyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119852750
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(3,5-dimethylpiperidin-1-yl)methanone;hydrochloride
CID 120782805
1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butyl]-2-methylguanidine
CID 124841464
5-(aminomethyl)-N-hex-5-ynyloxolane-2-carboxamide
CID 106212939
(2S,5R)-5-(aminomethyl)-N-(3,5-dimethylcyclohexyl)oxolane-2-carboxamide;hydrochloride
CID 120793763
(2S,5R)-5-(aminomethyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]oxolane-2-carboxamide;hydrochloride
CID 120789211
(2S,5R)-5-(aminomethyl)-N-[2-(2-methylpiperidin-1-yl)ethyl]oxolane-2-carboxamide;dihydrochloride
CID 120798205
(2S,5R)-5-(aminomethyl)-N-[3-(diethylamino)propyl]oxolane-2-carboxamide
CID 120796832
3-amino-N-[4-(3,5-dimethylpiperidin-1-yl)butyl]cyclopentane-1-carboxamide
CID 119852751
(2S,5R)-5-(aminomethyl)-N-(3-butoxypropyl)oxolane-2-carboxamide
CID 120783198

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[4-(3,5-dimethylpiperidin-1-yl)butyl]oxolane-2-carboxamide;dihydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[4-(3,5-dimethylpiperidin-1-yl)butyl]oxolane-2-carboxamide;dihydrochloride (CID 120798325) is (2S,5R)-5-(aminomethyl)-N-[4-(3,5-dimethylpiperidin-1-yl)butyl]oxolane-2-carboxamide;dihydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[4-(3,5-dimethylpiperidin-1-yl)butyl]oxolane-2-carboxamide;dihydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[4-(3,5-dimethylpiperidin-1-yl)butyl]oxolane-2-carboxamide;dihydrochloride is CC1CC(C)CN(CCCCNC(=O)[C@@H]2CC[C@H](CN)O2)C1.Cl.Cl.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[4-(3,5-dimethylpiperidin-1-yl)butyl]oxolane-2-carboxamide;dihydrochloride?
The InChIKey is UNAWNYBCGKEKBM-BYKPPLSGSA-N. The full InChI is InChI=1S/C17H33N3O2.2ClH/c1-13-9-14(2)12-20(11-13)8-4-3-7-19-17(21)16-6-5-15(10-18)22-16;;/h13-16H,3-12,18H2,1-2H3,(H,19,21);2*1H/t13?,14?,15-,16+;;/m1../s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[4-(3,5-dimethylpiperidin-1-yl)butyl]oxolane-2-carboxamide;dihydrochloride?
(2S,5R)-5-(aminomethyl)-N-[4-(3,5-dimethylpiperidin-1-yl)butyl]oxolane-2-carboxamide;dihydrochloride has a molecular weight of 384.39 g/mol, XLogP of 2.21, 7 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-[4-(3,5-dimethylpiperidin-1-yl)butyl]oxolane-2-carboxamide;dihydrochloride is sourced from PubChem (CID 120798325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).