(2S,3S,6R)-N-benzyl-3-hydroxy-N-methyl-6-[2-[methyl(prop-2-enyl)amino]ethyl]oxane-2-carboxamide

C20H30N2O3 — CID 163181573

IUPAC(2S,3S,6R)-N-benzyl-3-hydroxy-N-methyl-6-[2-[methyl(prop-2-enyl)amino]ethyl]oxane-2-carboxamide
SMILESC=CCN(C)CC[C@H]1CC[C@H](O)[C@@H](C(=O)N(C)Cc2ccccc2)O1
InChIInChI=1S/C20H30N2O3/c1-4-13-21(2)14-12-17-10-11-18(23)19(25-17)20(24)22(3)15-16-8-6-5-7-9-16/h4-9,17-19,23H,1,10-15H2,2-3H3/t17-,18+,19+/m1/s1
InChIKeyZHTXQABDTNBAGM-QYZOEREBSA-N
MW346.47 g/mol
LogP2.06
Rot. Bonds8

About (2S,3S,6R)-N-benzyl-3-hydroxy-N-methyl-6-[2-[methyl(prop-2-enyl)amino]ethyl]oxane-2-carboxamide

(2S,3S,6R)-N-benzyl-3-hydroxy-N-methyl-6-[2-[methyl(prop-2-enyl)amino]ethyl]oxane-2-carboxamide (PubChem CID 163181573) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is (2S,3S,6R)-N-benzyl-3-hydroxy-N-methyl-6-[2-[methyl(prop-2-enyl)amino]ethyl]oxane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,6R)-N-benzyl-3-hydroxy-N-methyl-6-[2-[methyl(prop-2-enyl)amino]ethyl]oxane-2-carboxamide
PubChem CID163181573
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name(2S,3S,6R)-N-benzyl-3-hydroxy-N-methyl-6-[2-[methyl(prop-2-enyl)amino]ethyl]oxane-2-carboxamide
SMILESC=CCN(C)CC[C@H]1CC[C@H](O)[C@@H](C(=O)N(C)Cc2ccccc2)O1
InChIInChI=1S/C20H30N2O3/c1-4-13-21(2)14-12-17-10-11-18(23)19(25-17)20(24)22(3)15-16-8-6-5-7-9-16/h4-9,17-19,23H,1,10-15H2,2-3H3/t17-,18+,19+/m1/s1
InChIKeyZHTXQABDTNBAGM-QYZOEREBSA-N
XLogP2.06
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,6R)-N-benzyl-6-[2-[benzyl(methyl)amino]ethyl]-3-hydroxy-N-methyloxane-2-carboxamide
CID 163156617
(2S,3S,6S)-N-benzyl-3-hydroxy-N-methyl-6-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]oxane-2-carboxamide
CID 38025514
(2S,3S,6S)-N-benzyl-3-hydroxy-N-methyl-6-[2-(4-methylpiperazin-1-yl)ethyl]oxane-2-carboxamide
CID 38025535
(2R,3S,6S)-N-benzyl-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-hydroxy-N-methyloxane-2-carboxamide
CID 163141301
(2S,3S,6R)-3-hydroxy-6-[2-[methyl(2-phenylethyl)amino]ethyl]-N-phenyloxane-2-carboxamide
CID 163141781
N-benzyl-N-methyl-2-[(2R)-oxiran-2-yl]ethanamine;N-benzyl-N-methyl-2-[(2S)-oxiran-2-yl]ethanamine
CID 161280376
(2S,3S,6R)-N-cyclohexyl-3-hydroxy-6-[2-[methyl(pyridin-3-ylmethyl)amino]ethyl]oxane-2-carboxamide
CID 163163544
N-benzyl-N-methylpiperidine-4-carboxamide
CID 5103038
(2S)-N-benzyl-N-methylpyrrolidine-2-carboxamide
CID 22691346
2-[benzyl(methyl)amino]-N,N-bis(prop-2-enyl)acetamide
CID 54808897
(2R,3S)-N-benzyl-4-cyclopropyl-N-methyl-5-oxo-3-phenylmorpholine-2-carboxamide
CID 163336226
N-benzyl-N-methylbut-3-en-1-amine
CID 10702410

Frequently Asked Questions

What is the IUPAC name of (2S,3S,6R)-N-benzyl-3-hydroxy-N-methyl-6-[2-[methyl(prop-2-enyl)amino]ethyl]oxane-2-carboxamide?
The IUPAC name of (2S,3S,6R)-N-benzyl-3-hydroxy-N-methyl-6-[2-[methyl(prop-2-enyl)amino]ethyl]oxane-2-carboxamide (CID 163181573) is (2S,3S,6R)-N-benzyl-3-hydroxy-N-methyl-6-[2-[methyl(prop-2-enyl)amino]ethyl]oxane-2-carboxamide.
What is the SMILES notation for (2S,3S,6R)-N-benzyl-3-hydroxy-N-methyl-6-[2-[methyl(prop-2-enyl)amino]ethyl]oxane-2-carboxamide?
The canonical SMILES for (2S,3S,6R)-N-benzyl-3-hydroxy-N-methyl-6-[2-[methyl(prop-2-enyl)amino]ethyl]oxane-2-carboxamide is C=CCN(C)CC[C@H]1CC[C@H](O)[C@@H](C(=O)N(C)Cc2ccccc2)O1.
What is the InChIKey of (2S,3S,6R)-N-benzyl-3-hydroxy-N-methyl-6-[2-[methyl(prop-2-enyl)amino]ethyl]oxane-2-carboxamide?
The InChIKey is ZHTXQABDTNBAGM-QYZOEREBSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-4-13-21(2)14-12-17-10-11-18(23)19(25-17)20(24)22(3)15-16-8-6-5-7-9-16/h4-9,17-19,23H,1,10-15H2,2-3H3/t17-,18+,19+/m1/s1.
What are the key properties of (2S,3S,6R)-N-benzyl-3-hydroxy-N-methyl-6-[2-[methyl(prop-2-enyl)amino]ethyl]oxane-2-carboxamide?
(2S,3S,6R)-N-benzyl-3-hydroxy-N-methyl-6-[2-[methyl(prop-2-enyl)amino]ethyl]oxane-2-carboxamide has a molecular weight of 346.47 g/mol, XLogP of 2.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,6R)-N-benzyl-3-hydroxy-N-methyl-6-[2-[methyl(prop-2-enyl)amino]ethyl]oxane-2-carboxamide is sourced from PubChem (CID 163181573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).