N-[[(2R,3R,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-phenylazetidin-2-yl]methyl]-N-methylpyridine-4-carboxamide

C21H25N3O4 — CID 54651466

IUPACN-[[(2R,3R,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-phenylazetidin-2-yl]methyl]-N-methylpyridine-4-carboxamide
SMILESCOCC(=O)N1[C@@H](CO)[C@H](c2ccccc2)[C@@H]1CN(C)C(=O)c1ccncc1
InChIInChI=1S/C21H25N3O4/c1-23(21(27)16-8-10-22-11-9-16)12-17-20(15-6-4-3-5-7-15)18(13-25)24(17)19(26)14-28-2/h3-11,17-18,20,25H,12-14H2,1-2H3/t17-,18-,20+/m0/s1
InChIKeyGHQLUPTZEWPGCO-CMKODMSKSA-N
MW383.45 g/mol
LogP1.16
Rot. Bonds7

About N-[[(2R,3R,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-phenylazetidin-2-yl]methyl]-N-methylpyridine-4-carboxamide

N-[[(2R,3R,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-phenylazetidin-2-yl]methyl]-N-methylpyridine-4-carboxamide (PubChem CID 54651466) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is N-[[(2R,3R,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-phenylazetidin-2-yl]methyl]-N-methylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[[(2R,3R,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-phenylazetidin-2-yl]methyl]-N-methylpyridine-4-carboxamide
PubChem CID54651466
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC NameN-[[(2R,3R,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-phenylazetidin-2-yl]methyl]-N-methylpyridine-4-carboxamide
SMILESCOCC(=O)N1[C@@H](CO)[C@H](c2ccccc2)[C@@H]1CN(C)C(=O)c1ccncc1
InChIInChI=1S/C21H25N3O4/c1-23(21(27)16-8-10-22-11-9-16)12-17-20(15-6-4-3-5-7-15)18(13-25)24(17)19(26)14-28-2/h3-11,17-18,20,25H,12-14H2,1-2H3/t17-,18-,20+/m0/s1
InChIKeyGHQLUPTZEWPGCO-CMKODMSKSA-N
XLogP1.16
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(2R,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-(2-methoxyethyl)pyridine-4-carboxamide
CID 54652011
(2R,3R,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-phenylazetidine-2-carbonitrile
CID 54650221
N-[[(2R,3S,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-methylpyridine-2-carboxamide
CID 54652265
N-[[(2S,3R,4R)-1-benzoyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-methylcyclopropanecarboxamide
CID 54651921
N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-(4-pyridin-3-ylphenyl)azetidin-2-yl]methyl]-2-methoxy-N-methylacetamide
CID 54651989
N-[[(2S,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-N-methylpyridine-2-carboxamide
CID 54652151
N-[[(2S,3R,4R)-1-benzoyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-2-methoxyacetamide
CID 54651254
N-[[(2R,3R,4S)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-2-methoxyacetamide
CID 54651713
N-benzyl-N-methylpyridine-4-carboxamide
CID 7038821
N-[[(2S,3S,4S)-4-(hydroxymethyl)-3-(4-phenylphenyl)-1-propanoylazetidin-2-yl]methyl]-2-methoxyacetamide
CID 54652214
N-[[(2S,3S,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]propanamide
CID 54651675
N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-ethylpropanamide
CID 54651580

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-phenylazetidin-2-yl]methyl]-N-methylpyridine-4-carboxamide?
The IUPAC name of N-[[(2R,3R,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-phenylazetidin-2-yl]methyl]-N-methylpyridine-4-carboxamide (CID 54651466) is N-[[(2R,3R,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-phenylazetidin-2-yl]methyl]-N-methylpyridine-4-carboxamide.
What is the SMILES notation for N-[[(2R,3R,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-phenylazetidin-2-yl]methyl]-N-methylpyridine-4-carboxamide?
The canonical SMILES for N-[[(2R,3R,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-phenylazetidin-2-yl]methyl]-N-methylpyridine-4-carboxamide is COCC(=O)N1[C@@H](CO)[C@H](c2ccccc2)[C@@H]1CN(C)C(=O)c1ccncc1.
What is the InChIKey of N-[[(2R,3R,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-phenylazetidin-2-yl]methyl]-N-methylpyridine-4-carboxamide?
The InChIKey is GHQLUPTZEWPGCO-CMKODMSKSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-23(21(27)16-8-10-22-11-9-16)12-17-20(15-6-4-3-5-7-15)18(13-25)24(17)19(26)14-28-2/h3-11,17-18,20,25H,12-14H2,1-2H3/t17-,18-,20+/m0/s1.
What are the key properties of N-[[(2R,3R,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-phenylazetidin-2-yl]methyl]-N-methylpyridine-4-carboxamide?
N-[[(2R,3R,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-phenylazetidin-2-yl]methyl]-N-methylpyridine-4-carboxamide has a molecular weight of 383.45 g/mol, XLogP of 1.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-phenylazetidin-2-yl]methyl]-N-methylpyridine-4-carboxamide is sourced from PubChem (CID 54651466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).