N-ethyl-N-[[(2S,3S,4S)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-morpholin-4-ylacetamide

C22H33N3O3 — CID 54651336

IUPACN-ethyl-N-[[(2S,3S,4S)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-morpholin-4-ylacetamide
SMILESC/C=C/c1ccc([C@@H]2[C@@H](CO)N[C@@H]2CN(CC)C(=O)CN2CCOCC2)cc1
InChIInChI=1S/C22H33N3O3/c1-3-5-17-6-8-18(9-7-17)22-19(23-20(22)16-26)14-25(4-2)21(27)15-24-10-12-28-13-11-24/h3,5-9,19-20,22-23,26H,4,10-16H2,1-2H3/b5-3+/t19-,20-,22+/m1/s1
InChIKeyNYIRBEWLHVXNKD-RESCKBETSA-N
MW387.52 g/mol
LogP1.32
Rot. Bonds8

About N-ethyl-N-[[(2S,3S,4S)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-morpholin-4-ylacetamide

N-ethyl-N-[[(2S,3S,4S)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-morpholin-4-ylacetamide (PubChem CID 54651336) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is N-ethyl-N-[[(2S,3S,4S)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-morpholin-4-ylacetamide.

Molecular Properties

Compound NameN-ethyl-N-[[(2S,3S,4S)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-morpholin-4-ylacetamide
PubChem CID54651336
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC NameN-ethyl-N-[[(2S,3S,4S)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-morpholin-4-ylacetamide
SMILESC/C=C/c1ccc([C@@H]2[C@@H](CO)N[C@@H]2CN(CC)C(=O)CN2CCOCC2)cc1
InChIInChI=1S/C22H33N3O3/c1-3-5-17-6-8-18(9-7-17)22-19(23-20(22)16-26)14-25(4-2)21(27)15-24-10-12-28-13-11-24/h3,5-9,19-20,22-23,26H,4,10-16H2,1-2H3/b5-3+/t19-,20-,22+/m1/s1
InChIKeyNYIRBEWLHVXNKD-RESCKBETSA-N
XLogP1.32
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[(2S,3S,4S)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-morpholin-4-ylacetamide?
The IUPAC name of N-ethyl-N-[[(2S,3S,4S)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-morpholin-4-ylacetamide (CID 54651336) is N-ethyl-N-[[(2S,3S,4S)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-morpholin-4-ylacetamide.
What is the SMILES notation for N-ethyl-N-[[(2S,3S,4S)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-morpholin-4-ylacetamide?
The canonical SMILES for N-ethyl-N-[[(2S,3S,4S)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-morpholin-4-ylacetamide is C/C=C/c1ccc([C@@H]2[C@@H](CO)N[C@@H]2CN(CC)C(=O)CN2CCOCC2)cc1.
What is the InChIKey of N-ethyl-N-[[(2S,3S,4S)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-morpholin-4-ylacetamide?
The InChIKey is NYIRBEWLHVXNKD-RESCKBETSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-3-5-17-6-8-18(9-7-17)22-19(23-20(22)16-26)14-25(4-2)21(27)15-24-10-12-28-13-11-24/h3,5-9,19-20,22-23,26H,4,10-16H2,1-2H3/b5-3+/t19-,20-,22+/m1/s1.
What are the key properties of N-ethyl-N-[[(2S,3S,4S)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-morpholin-4-ylacetamide?
N-ethyl-N-[[(2S,3S,4S)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-morpholin-4-ylacetamide has a molecular weight of 387.52 g/mol, XLogP of 1.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[[(2S,3S,4S)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-morpholin-4-ylacetamide is sourced from PubChem (CID 54651336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).