N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-(dimethylamino)-N-ethylacetamide

C22H33N3O3 — CID 54651656

IUPACN-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-(dimethylamino)-N-ethylacetamide
SMILESC/C=C/c1ccc([C@@H]2[C@@H](CN(CC)C(=O)CN(C)C)N(C(C)=O)[C@H]2CO)cc1
InChIInChI=1S/C22H33N3O3/c1-6-8-17-9-11-18(12-10-17)22-19(25(16(3)27)20(22)15-26)13-24(7-2)21(28)14-23(4)5/h6,8-12,19-20,22,26H,7,13-15H2,1-5H3/b8-6+/t19-,20+,22-/m1/s1
InChIKeyLHMCTRUQFLTSSQ-YOBLBLKWSA-N
MW387.52 g/mol
LogP1.80
Rot. Bonds8

About N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-(dimethylamino)-N-ethylacetamide

N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-(dimethylamino)-N-ethylacetamide (PubChem CID 54651656) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-(dimethylamino)-N-ethylacetamide.

Molecular Properties

Compound NameN-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-(dimethylamino)-N-ethylacetamide
PubChem CID54651656
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC NameN-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-(dimethylamino)-N-ethylacetamide
SMILESC/C=C/c1ccc([C@@H]2[C@@H](CN(CC)C(=O)CN(C)C)N(C(C)=O)[C@H]2CO)cc1
InChIInChI=1S/C22H33N3O3/c1-6-8-17-9-11-18(12-10-17)22-19(25(16(3)27)20(22)15-26)13-24(7-2)21(28)14-23(4)5/h6,8-12,19-20,22,26H,7,13-15H2,1-5H3/b8-6+/t19-,20+,22-/m1/s1
InChIKeyLHMCTRUQFLTSSQ-YOBLBLKWSA-N
XLogP1.80
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-(dimethylamino)-N-ethylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-(dimethylamino)-N-ethylacetamide?
The IUPAC name of N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-(dimethylamino)-N-ethylacetamide (CID 54651656) is N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-(dimethylamino)-N-ethylacetamide.
What is the SMILES notation for N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-(dimethylamino)-N-ethylacetamide?
The canonical SMILES for N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-(dimethylamino)-N-ethylacetamide is C/C=C/c1ccc([C@@H]2[C@@H](CN(CC)C(=O)CN(C)C)N(C(C)=O)[C@H]2CO)cc1.
What is the InChIKey of N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-(dimethylamino)-N-ethylacetamide?
The InChIKey is LHMCTRUQFLTSSQ-YOBLBLKWSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-6-8-17-9-11-18(12-10-17)22-19(25(16(3)27)20(22)15-26)13-24(7-2)21(28)14-23(4)5/h6,8-12,19-20,22,26H,7,13-15H2,1-5H3/b8-6+/t19-,20+,22-/m1/s1.
What are the key properties of N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-(dimethylamino)-N-ethylacetamide?
N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-(dimethylamino)-N-ethylacetamide has a molecular weight of 387.52 g/mol, XLogP of 1.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-(dimethylamino)-N-ethylacetamide is sourced from PubChem (CID 54651656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).