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

C24H31N3O2 — CID 54651320

IUPACN-ethyl-N-[[(2S,3R,4R)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]-1-(pyridin-3-ylmethyl)azetidin-2-yl]methyl]acetamide
SMILESC/C=C/c1ccc([C@@H]2[C@@H](CN(CC)C(C)=O)N(Cc3cccnc3)[C@H]2CO)cc1
InChIInChI=1S/C24H31N3O2/c1-4-7-19-9-11-21(12-10-19)24-22(16-26(5-2)18(3)29)27(23(24)17-28)15-20-8-6-13-25-14-20/h4,6-14,22-24,28H,5,15-17H2,1-3H3/b7-4+/t22-,23+,24-/m1/s1
InChIKeyMYMXEUCHUSQSCU-HJAXCNPJSA-N
MW393.53 g/mol
LogP3.31
Rot. Bonds8

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

N-ethyl-N-[[(2S,3R,4R)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]-1-(pyridin-3-ylmethyl)azetidin-2-yl]methyl]acetamide (PubChem CID 54651320) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is N-ethyl-N-[[(2S,3R,4R)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]-1-(pyridin-3-ylmethyl)azetidin-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-ethyl-N-[[(2S,3R,4R)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]-1-(pyridin-3-ylmethyl)azetidin-2-yl]methyl]acetamide
PubChem CID54651320
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC NameN-ethyl-N-[[(2S,3R,4R)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]-1-(pyridin-3-ylmethyl)azetidin-2-yl]methyl]acetamide
SMILESC/C=C/c1ccc([C@@H]2[C@@H](CN(CC)C(C)=O)N(Cc3cccnc3)[C@H]2CO)cc1
InChIInChI=1S/C24H31N3O2/c1-4-7-19-9-11-21(12-10-19)24-22(16-26(5-2)18(3)29)27(23(24)17-28)15-20-8-6-13-25-14-20/h4,6-14,22-24,28H,5,15-17H2,1-3H3/b7-4+/t22-,23+,24-/m1/s1
InChIKeyMYMXEUCHUSQSCU-HJAXCNPJSA-N
XLogP3.31
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[(2S,3R,4R)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]-1-(pyridin-3-ylmethyl)azetidin-2-yl]methyl]acetamide?
The IUPAC name of 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) is N-ethyl-N-[[(2S,3R,4R)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]-1-(pyridin-3-ylmethyl)azetidin-2-yl]methyl]acetamide.
What is the SMILES notation for N-ethyl-N-[[(2S,3R,4R)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]-1-(pyridin-3-ylmethyl)azetidin-2-yl]methyl]acetamide?
The canonical SMILES for N-ethyl-N-[[(2S,3R,4R)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]-1-(pyridin-3-ylmethyl)azetidin-2-yl]methyl]acetamide is C/C=C/c1ccc([C@@H]2[C@@H](CN(CC)C(C)=O)N(Cc3cccnc3)[C@H]2CO)cc1.
What is the InChIKey of N-ethyl-N-[[(2S,3R,4R)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]-1-(pyridin-3-ylmethyl)azetidin-2-yl]methyl]acetamide?
The InChIKey is MYMXEUCHUSQSCU-HJAXCNPJSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-4-7-19-9-11-21(12-10-19)24-22(16-26(5-2)18(3)29)27(23(24)17-28)15-20-8-6-13-25-14-20/h4,6-14,22-24,28H,5,15-17H2,1-3H3/b7-4+/t22-,23+,24-/m1/s1.
What are the key properties of N-ethyl-N-[[(2S,3R,4R)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]-1-(pyridin-3-ylmethyl)azetidin-2-yl]methyl]acetamide?
N-ethyl-N-[[(2S,3R,4R)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]-1-(pyridin-3-ylmethyl)azetidin-2-yl]methyl]acetamide has a molecular weight of 393.53 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[[(2S,3R,4R)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]-1-(pyridin-3-ylmethyl)azetidin-2-yl]methyl]acetamide is sourced from PubChem (CID 54651320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).