N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-ethylpropanamide

C18H26N2O3 — CID 54651580

IUPACN-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-ethylpropanamide
SMILESCCC(=O)N(CC)C[C@@H]1[C@@H](c2ccccc2)[C@H](CO)N1C(C)=O
InChIInChI=1S/C18H26N2O3/c1-4-17(23)19(5-2)11-15-18(14-9-7-6-8-10-14)16(12-21)20(15)13(3)22/h6-10,15-16,18,21H,4-5,11-12H2,1-3H3/t15-,16+,18-/m1/s1
InChIKeySUTDSPHBIONQEN-SOLBZPMBSA-N
MW318.42 g/mol
LogP1.62
Rot. Bonds6

About N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-ethylpropanamide

N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-ethylpropanamide (PubChem CID 54651580) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-ethylpropanamide.

Molecular Properties

Compound NameN-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-ethylpropanamide
PubChem CID54651580
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC NameN-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-ethylpropanamide
SMILESCCC(=O)N(CC)C[C@@H]1[C@@H](c2ccccc2)[C@H](CO)N1C(C)=O
InChIInChI=1S/C18H26N2O3/c1-4-17(23)19(5-2)11-15-18(14-9-7-6-8-10-14)16(12-21)20(15)13(3)22/h6-10,15-16,18,21H,4-5,11-12H2,1-3H3/t15-,16+,18-/m1/s1
InChIKeySUTDSPHBIONQEN-SOLBZPMBSA-N
XLogP1.62
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-ethylpropanamide?
The IUPAC name of N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-ethylpropanamide (CID 54651580) is N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-ethylpropanamide.
What is the SMILES notation for N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-ethylpropanamide?
The canonical SMILES for N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-ethylpropanamide is CCC(=O)N(CC)C[C@@H]1[C@@H](c2ccccc2)[C@H](CO)N1C(C)=O.
What is the InChIKey of N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-ethylpropanamide?
The InChIKey is SUTDSPHBIONQEN-SOLBZPMBSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-4-17(23)19(5-2)11-15-18(14-9-7-6-8-10-14)16(12-21)20(15)13(3)22/h6-10,15-16,18,21H,4-5,11-12H2,1-3H3/t15-,16+,18-/m1/s1.
What are the key properties of N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-ethylpropanamide?
N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-ethylpropanamide has a molecular weight of 318.42 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-ethylpropanamide is sourced from PubChem (CID 54651580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).