2-ethyl-N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]butanamide

C23H29N3O4 — CID 71693450

IUPAC2-ethyl-N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]butanamide
SMILESCCC(CC)C(=O)Nc1ccc([C@H]2OCC(=O)N(Cc3ccncc3)[C@@H]2CO)cc1
InChIInChI=1S/C23H29N3O4/c1-3-17(4-2)23(29)25-19-7-5-18(6-8-19)22-20(14-27)26(21(28)15-30-22)13-16-9-11-24-12-10-16/h5-12,17,20,22,27H,3-4,13-15H2,1-2H3,(H,25,29)/t20-,22-/m1/s1
InChIKeyPZCUNDTYKXRCMG-IFMALSPDSA-N
MW411.50 g/mol
LogP2.92
Rot. Bonds8

About 2-ethyl-N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]butanamide

2-ethyl-N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]butanamide (PubChem CID 71693450) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is 2-ethyl-N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]butanamide.

Molecular Properties

Compound Name2-ethyl-N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]butanamide
PubChem CID71693450
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name2-ethyl-N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]butanamide
SMILESCCC(CC)C(=O)Nc1ccc([C@H]2OCC(=O)N(Cc3ccncc3)[C@@H]2CO)cc1
InChIInChI=1S/C23H29N3O4/c1-3-17(4-2)23(29)25-19-7-5-18(6-8-19)22-20(14-27)26(21(28)15-30-22)13-16-9-11-24-12-10-16/h5-12,17,20,22,27H,3-4,13-15H2,1-2H3,(H,25,29)/t20-,22-/m1/s1
InChIKeyPZCUNDTYKXRCMG-IFMALSPDSA-N
XLogP2.92
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]butanamide?
The IUPAC name of 2-ethyl-N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]butanamide (CID 71693450) is 2-ethyl-N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]butanamide.
What is the SMILES notation for 2-ethyl-N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]butanamide?
The canonical SMILES for 2-ethyl-N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]butanamide is CCC(CC)C(=O)Nc1ccc([C@H]2OCC(=O)N(Cc3ccncc3)[C@@H]2CO)cc1.
What is the InChIKey of 2-ethyl-N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]butanamide?
The InChIKey is PZCUNDTYKXRCMG-IFMALSPDSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-3-17(4-2)23(29)25-19-7-5-18(6-8-19)22-20(14-27)26(21(28)15-30-22)13-16-9-11-24-12-10-16/h5-12,17,20,22,27H,3-4,13-15H2,1-2H3,(H,25,29)/t20-,22-/m1/s1.
What are the key properties of 2-ethyl-N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]butanamide?
2-ethyl-N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]butanamide has a molecular weight of 411.50 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]butanamide is sourced from PubChem (CID 71693450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).