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

C22H33N3O3 — CID 54651567

IUPACN-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-(cyclobutylmethyl)-2-(dimethylamino)acetamide
SMILESCC(=O)N1[C@H](CN(CC2CCC2)C(=O)CN(C)C)[C@@H](c2ccccc2)[C@@H]1CO
InChIInChI=1S/C22H33N3O3/c1-16(27)25-19(22(20(25)15-26)18-10-5-4-6-11-18)13-24(12-17-8-7-9-17)21(28)14-23(2)3/h4-6,10-11,17,19-20,22,26H,7-9,12-15H2,1-3H3/t19-,20+,22-/m1/s1
InChIKeyIYPFMRWGBIVEPI-RZUBCFFCSA-N
MW387.52 g/mol
LogP1.55
Rot. Bonds8

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

N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-(cyclobutylmethyl)-2-(dimethylamino)acetamide (PubChem CID 54651567) 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-phenylazetidin-2-yl]methyl]-N-(cyclobutylmethyl)-2-(dimethylamino)acetamide.

Molecular Properties

Compound NameN-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-(cyclobutylmethyl)-2-(dimethylamino)acetamide
PubChem CID54651567
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC NameN-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-(cyclobutylmethyl)-2-(dimethylamino)acetamide
SMILESCC(=O)N1[C@H](CN(CC2CCC2)C(=O)CN(C)C)[C@@H](c2ccccc2)[C@@H]1CO
InChIInChI=1S/C22H33N3O3/c1-16(27)25-19(22(20(25)15-26)18-10-5-4-6-11-18)13-24(12-17-8-7-9-17)21(28)14-23(2)3/h4-6,10-11,17,19-20,22,26H,7-9,12-15H2,1-3H3/t19-,20+,22-/m1/s1
InChIKeyIYPFMRWGBIVEPI-RZUBCFFCSA-N
XLogP1.55
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 ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-ethylpropanamide
CID 54651580
1-[[(2R,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-3-cyclopentyl-1-ethylurea
CID 54651269
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
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
N-[[(2R,3S,4S)-1-(cyclobutanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-(2-methylpropyl)propanamide
CID 54651429
N-[[(2R,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-(2-methoxyethyl)pyridine-4-carboxamide
CID 54652011
N-[[(2S,3R,4R)-1-benzoyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-methylcyclopropanecarboxamide
CID 54651921
3-cyclopentyl-1-[[(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-1-ethylurea
CID 54652015
N-[[(2S,3R,4R)-1-acetyl-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylacetamide
CID 54651811
N-[[(2R,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-(4-pyridin-3-ylphenyl)azetidin-2-yl]methyl]-N-ethylacetamide
CID 54651245
N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-2-methoxyacetamide
CID 54651712
N-[[(2R,3R,4S)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-2-methoxyacetamide
CID 54651713

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-(cyclobutylmethyl)-2-(dimethylamino)acetamide?
The IUPAC name of N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-(cyclobutylmethyl)-2-(dimethylamino)acetamide (CID 54651567) is N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-(cyclobutylmethyl)-2-(dimethylamino)acetamide.
What is the SMILES notation for N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-(cyclobutylmethyl)-2-(dimethylamino)acetamide?
The canonical SMILES for N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-(cyclobutylmethyl)-2-(dimethylamino)acetamide is CC(=O)N1[C@H](CN(CC2CCC2)C(=O)CN(C)C)[C@@H](c2ccccc2)[C@@H]1CO.
What is the InChIKey of N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-(cyclobutylmethyl)-2-(dimethylamino)acetamide?
The InChIKey is IYPFMRWGBIVEPI-RZUBCFFCSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-16(27)25-19(22(20(25)15-26)18-10-5-4-6-11-18)13-24(12-17-8-7-9-17)21(28)14-23(2)3/h4-6,10-11,17,19-20,22,26H,7-9,12-15H2,1-3H3/t19-,20+,22-/m1/s1.
What are the key properties of N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-(cyclobutylmethyl)-2-(dimethylamino)acetamide?
N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-(cyclobutylmethyl)-2-(dimethylamino)acetamide has a molecular weight of 387.52 g/mol, XLogP of 1.55, 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-phenylazetidin-2-yl]methyl]-N-(cyclobutylmethyl)-2-(dimethylamino)acetamide is sourced from PubChem (CID 54651567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).