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

C21H31N3O3 — CID 54652199

IUPACN-[[(2S,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-(dimethylamino)-N-methylacetamide
SMILESC/C=C/c1ccc([C@@H]2[C@@H](CO)N(C(C)=O)[C@@H]2CN(C)C(=O)CN(C)C)cc1
InChIInChI=1S/C21H31N3O3/c1-6-7-16-8-10-17(11-9-16)21-18(24(15(2)26)19(21)14-25)12-23(5)20(27)13-22(3)4/h6-11,18-19,21,25H,12-14H2,1-5H3/b7-6+/t18-,19-,21+/m1/s1
InChIKeyIYZFRLAGSLXNHH-QMXIUASJSA-N
MW373.50 g/mol
LogP1.41
Rot. Bonds7

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

N-[[(2S,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-(dimethylamino)-N-methylacetamide (PubChem CID 54652199) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is N-[[(2S,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-(dimethylamino)-N-methylacetamide.

Molecular Properties

Compound NameN-[[(2S,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-(dimethylamino)-N-methylacetamide
PubChem CID54652199
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC NameN-[[(2S,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-(dimethylamino)-N-methylacetamide
SMILESC/C=C/c1ccc([C@@H]2[C@@H](CO)N(C(C)=O)[C@@H]2CN(C)C(=O)CN(C)C)cc1
InChIInChI=1S/C21H31N3O3/c1-6-7-16-8-10-17(11-9-16)21-18(24(15(2)26)19(21)14-25)12-23(5)20(27)13-22(3)4/h6-11,18-19,21,25H,12-14H2,1-5H3/b7-6+/t18-,19-,21+/m1/s1
InChIKeyIYZFRLAGSLXNHH-QMXIUASJSA-N
XLogP1.41
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-(dimethylamino)-N-methylacetamide?
The IUPAC name of N-[[(2S,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-(dimethylamino)-N-methylacetamide (CID 54652199) is N-[[(2S,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-(dimethylamino)-N-methylacetamide.
What is the SMILES notation for N-[[(2S,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-(dimethylamino)-N-methylacetamide?
The canonical SMILES for N-[[(2S,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-(dimethylamino)-N-methylacetamide is C/C=C/c1ccc([C@@H]2[C@@H](CO)N(C(C)=O)[C@@H]2CN(C)C(=O)CN(C)C)cc1.
What is the InChIKey of N-[[(2S,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-(dimethylamino)-N-methylacetamide?
The InChIKey is IYZFRLAGSLXNHH-QMXIUASJSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-6-7-16-8-10-17(11-9-16)21-18(24(15(2)26)19(21)14-25)12-23(5)20(27)13-22(3)4/h6-11,18-19,21,25H,12-14H2,1-5H3/b7-6+/t18-,19-,21+/m1/s1.
What are the key properties of N-[[(2S,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-(dimethylamino)-N-methylacetamide?
N-[[(2S,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-(dimethylamino)-N-methylacetamide has a molecular weight of 373.50 g/mol, XLogP of 1.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-(dimethylamino)-N-methylacetamide is sourced from PubChem (CID 54652199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).