4-[[[(2R,3R)-3-(4-methoxyphenyl)butan-2-yl]amino]methyl]oxane-4-carboxamide

C18H28N2O3 — CID 97230033

IUPAC4-[[[(2R,3R)-3-(4-methoxyphenyl)butan-2-yl]amino]methyl]oxane-4-carboxamide
SMILESCOc1ccc([C@@H](C)[C@@H](C)NCC2(C(N)=O)CCOCC2)cc1
InChIInChI=1S/C18H28N2O3/c1-13(15-4-6-16(22-3)7-5-15)14(2)20-12-18(17(19)21)8-10-23-11-9-18/h4-7,13-14,20H,8-12H2,1-3H3,(H2,19,21)/t13-,14+/m0/s1
InChIKeyYBHHQYDNVRTGEF-UONOGXRCSA-N
MW320.43 g/mol
LogP2.06
Rot. Bonds7

About 4-[[[(2R,3R)-3-(4-methoxyphenyl)butan-2-yl]amino]methyl]oxane-4-carboxamide

4-[[[(2R,3R)-3-(4-methoxyphenyl)butan-2-yl]amino]methyl]oxane-4-carboxamide (PubChem CID 97230033) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is 4-[[[(2R,3R)-3-(4-methoxyphenyl)butan-2-yl]amino]methyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-[[[(2R,3R)-3-(4-methoxyphenyl)butan-2-yl]amino]methyl]oxane-4-carboxamide
PubChem CID97230033
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name4-[[[(2R,3R)-3-(4-methoxyphenyl)butan-2-yl]amino]methyl]oxane-4-carboxamide
SMILESCOc1ccc([C@@H](C)[C@@H](C)NCC2(C(N)=O)CCOCC2)cc1
InChIInChI=1S/C18H28N2O3/c1-13(15-4-6-16(22-3)7-5-15)14(2)20-12-18(17(19)21)8-10-23-11-9-18/h4-7,13-14,20H,8-12H2,1-3H3,(H2,19,21)/t13-,14+/m0/s1
InChIKeyYBHHQYDNVRTGEF-UONOGXRCSA-N
XLogP2.06
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[[(2R,3R)-3-(4-methoxyphenyl)butan-2-yl]amino]methyl]oxane-4-carboxamide?
The IUPAC name of 4-[[[(2R,3R)-3-(4-methoxyphenyl)butan-2-yl]amino]methyl]oxane-4-carboxamide (CID 97230033) is 4-[[[(2R,3R)-3-(4-methoxyphenyl)butan-2-yl]amino]methyl]oxane-4-carboxamide.
What is the SMILES notation for 4-[[[(2R,3R)-3-(4-methoxyphenyl)butan-2-yl]amino]methyl]oxane-4-carboxamide?
The canonical SMILES for 4-[[[(2R,3R)-3-(4-methoxyphenyl)butan-2-yl]amino]methyl]oxane-4-carboxamide is COc1ccc([C@@H](C)[C@@H](C)NCC2(C(N)=O)CCOCC2)cc1.
What is the InChIKey of 4-[[[(2R,3R)-3-(4-methoxyphenyl)butan-2-yl]amino]methyl]oxane-4-carboxamide?
The InChIKey is YBHHQYDNVRTGEF-UONOGXRCSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-13(15-4-6-16(22-3)7-5-15)14(2)20-12-18(17(19)21)8-10-23-11-9-18/h4-7,13-14,20H,8-12H2,1-3H3,(H2,19,21)/t13-,14+/m0/s1.
What are the key properties of 4-[[[(2R,3R)-3-(4-methoxyphenyl)butan-2-yl]amino]methyl]oxane-4-carboxamide?
4-[[[(2R,3R)-3-(4-methoxyphenyl)butan-2-yl]amino]methyl]oxane-4-carboxamide has a molecular weight of 320.43 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2R,3R)-3-(4-methoxyphenyl)butan-2-yl]amino]methyl]oxane-4-carboxamide is sourced from PubChem (CID 97230033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).