N-[[(2S,3R,4S)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]-1-(pyridin-2-ylmethyl)azetidin-2-yl]methyl]propanamide

C23H29N3O2 — CID 54651314

IUPACN-[[(2S,3R,4S)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]-1-(pyridin-2-ylmethyl)azetidin-2-yl]methyl]propanamide
SMILESC/C=C/c1ccc([C@H]2[C@@H](CO)N(Cc3ccccn3)[C@@H]2CNC(=O)CC)cc1
InChIInChI=1S/C23H29N3O2/c1-3-7-17-9-11-18(12-10-17)23-20(14-25-22(28)4-2)26(21(23)16-27)15-19-8-5-6-13-24-19/h3,5-13,20-21,23,27H,4,14-16H2,1-2H3,(H,25,28)/b7-3+/t20-,21-,23-/m1/s1
InChIKeyJQIVQIXEWIJDCO-JURMKTCASA-N
MW379.50 g/mol
LogP2.97
Rot. Bonds8

About N-[[(2S,3R,4S)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]-1-(pyridin-2-ylmethyl)azetidin-2-yl]methyl]propanamide

N-[[(2S,3R,4S)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]-1-(pyridin-2-ylmethyl)azetidin-2-yl]methyl]propanamide (PubChem CID 54651314) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is N-[[(2S,3R,4S)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]-1-(pyridin-2-ylmethyl)azetidin-2-yl]methyl]propanamide.

Molecular Properties

Compound NameN-[[(2S,3R,4S)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]-1-(pyridin-2-ylmethyl)azetidin-2-yl]methyl]propanamide
PubChem CID54651314
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC NameN-[[(2S,3R,4S)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]-1-(pyridin-2-ylmethyl)azetidin-2-yl]methyl]propanamide
SMILESC/C=C/c1ccc([C@H]2[C@@H](CO)N(Cc3ccccn3)[C@@H]2CNC(=O)CC)cc1
InChIInChI=1S/C23H29N3O2/c1-3-7-17-9-11-18(12-10-17)23-20(14-25-22(28)4-2)26(21(23)16-27)15-19-8-5-6-13-24-19/h3,5-13,20-21,23,27H,4,14-16H2,1-2H3,(H,25,28)/b7-3+/t20-,21-,23-/m1/s1
InChIKeyJQIVQIXEWIJDCO-JURMKTCASA-N
XLogP2.97
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(2R,3S,4R)-4-(hydroxymethyl)-3-phenyl-1-(pyridin-2-ylmethyl)azetidin-2-yl]methyl]cyclobutanecarboxamide
CID 54652366
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-ethyl-N-[[(2S,3R,4R)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]-1-(pyridin-3-ylmethyl)azetidin-2-yl]methyl]acetamide
CID 54651320
N-ethyl-N-[[(2S,3S,4S)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]pyridine-2-carboxamide
CID 54652030
N-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]propanamide
CID 47412168
N-[[(2R,3S,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-phenylazetidin-2-yl]methyl]pyridine-2-carboxamide
CID 54651351
(2R,3R)-2-N,3-N-dimethyl-1-(pyridin-2-ylmethyl)aziridine-2,3-dicarboxamide
CID 102416597
(E)-N-(pyridin-2-ylmethyl)but-2-enamide
CID 110459675
N-[[(2R,3S,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-methylpyridine-2-carboxamide
CID 54652265
(2S,3R,4S)-2-cyano-N-cyclohexyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-1-carboxamide
CID 54651145
[3-methyl-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]methanol
CID 102788259
1-[(E)-2-(4-methoxyphenyl)ethenyl]-3-(pyridin-2-ylmethyl)urea
CID 108907670

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3R,4S)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]-1-(pyridin-2-ylmethyl)azetidin-2-yl]methyl]propanamide?
The IUPAC name of N-[[(2S,3R,4S)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]-1-(pyridin-2-ylmethyl)azetidin-2-yl]methyl]propanamide (CID 54651314) is N-[[(2S,3R,4S)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]-1-(pyridin-2-ylmethyl)azetidin-2-yl]methyl]propanamide.
What is the SMILES notation for N-[[(2S,3R,4S)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]-1-(pyridin-2-ylmethyl)azetidin-2-yl]methyl]propanamide?
The canonical SMILES for N-[[(2S,3R,4S)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]-1-(pyridin-2-ylmethyl)azetidin-2-yl]methyl]propanamide is C/C=C/c1ccc([C@H]2[C@@H](CO)N(Cc3ccccn3)[C@@H]2CNC(=O)CC)cc1.
What is the InChIKey of N-[[(2S,3R,4S)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]-1-(pyridin-2-ylmethyl)azetidin-2-yl]methyl]propanamide?
The InChIKey is JQIVQIXEWIJDCO-JURMKTCASA-N. The full InChI is InChI=1S/C23H29N3O2/c1-3-7-17-9-11-18(12-10-17)23-20(14-25-22(28)4-2)26(21(23)16-27)15-19-8-5-6-13-24-19/h3,5-13,20-21,23,27H,4,14-16H2,1-2H3,(H,25,28)/b7-3+/t20-,21-,23-/m1/s1.
What are the key properties of N-[[(2S,3R,4S)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]-1-(pyridin-2-ylmethyl)azetidin-2-yl]methyl]propanamide?
N-[[(2S,3R,4S)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]-1-(pyridin-2-ylmethyl)azetidin-2-yl]methyl]propanamide has a molecular weight of 379.50 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,3R,4S)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]-1-(pyridin-2-ylmethyl)azetidin-2-yl]methyl]propanamide is sourced from PubChem (CID 54651314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).