2-(3-methylphenyl)-1-[(2S,3S)-2-(morpholin-4-ylmethyl)-3-pyridin-3-ylmorpholin-4-yl]ethanone

C23H29N3O3 — CID 155503401

IUPAC2-(3-methylphenyl)-1-[(2S,3S)-2-(morpholin-4-ylmethyl)-3-pyridin-3-ylmorpholin-4-yl]ethanone
SMILESCc1cccc(CC(=O)N2CCO[C@@H](CN3CCOCC3)[C@@H]2c2cccnc2)c1
InChIInChI=1S/C23H29N3O3/c1-18-4-2-5-19(14-18)15-22(27)26-10-13-29-21(17-25-8-11-28-12-9-25)23(26)20-6-3-7-24-16-20/h2-7,14,16,21,23H,8-13,15,17H2,1H3/t21-,23-/m0/s1
InChIKeyPFXIXPCVQZWSMT-GMAHTHKFSA-N
MW395.50 g/mol
LogP2.23
Rot. Bonds5

About 2-(3-methylphenyl)-1-[(2S,3S)-2-(morpholin-4-ylmethyl)-3-pyridin-3-ylmorpholin-4-yl]ethanone

2-(3-methylphenyl)-1-[(2S,3S)-2-(morpholin-4-ylmethyl)-3-pyridin-3-ylmorpholin-4-yl]ethanone (PubChem CID 155503401) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is 2-(3-methylphenyl)-1-[(2S,3S)-2-(morpholin-4-ylmethyl)-3-pyridin-3-ylmorpholin-4-yl]ethanone.

Molecular Properties

Compound Name2-(3-methylphenyl)-1-[(2S,3S)-2-(morpholin-4-ylmethyl)-3-pyridin-3-ylmorpholin-4-yl]ethanone
PubChem CID155503401
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name2-(3-methylphenyl)-1-[(2S,3S)-2-(morpholin-4-ylmethyl)-3-pyridin-3-ylmorpholin-4-yl]ethanone
SMILESCc1cccc(CC(=O)N2CCO[C@@H](CN3CCOCC3)[C@@H]2c2cccnc2)c1
InChIInChI=1S/C23H29N3O3/c1-18-4-2-5-19(14-18)15-22(27)26-10-13-29-21(17-25-8-11-28-12-9-25)23(26)20-6-3-7-24-16-20/h2-7,14,16,21,23H,8-13,15,17H2,1H3/t21-,23-/m0/s1
InChIKeyPFXIXPCVQZWSMT-GMAHTHKFSA-N
XLogP2.23
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-1-[(2S,3S)-2-(morpholin-4-ylmethyl)-3-pyridin-3-ylmorpholin-4-yl]ethanone?
The IUPAC name of 2-(3-methylphenyl)-1-[(2S,3S)-2-(morpholin-4-ylmethyl)-3-pyridin-3-ylmorpholin-4-yl]ethanone (CID 155503401) is 2-(3-methylphenyl)-1-[(2S,3S)-2-(morpholin-4-ylmethyl)-3-pyridin-3-ylmorpholin-4-yl]ethanone.
What is the SMILES notation for 2-(3-methylphenyl)-1-[(2S,3S)-2-(morpholin-4-ylmethyl)-3-pyridin-3-ylmorpholin-4-yl]ethanone?
The canonical SMILES for 2-(3-methylphenyl)-1-[(2S,3S)-2-(morpholin-4-ylmethyl)-3-pyridin-3-ylmorpholin-4-yl]ethanone is Cc1cccc(CC(=O)N2CCO[C@@H](CN3CCOCC3)[C@@H]2c2cccnc2)c1.
What is the InChIKey of 2-(3-methylphenyl)-1-[(2S,3S)-2-(morpholin-4-ylmethyl)-3-pyridin-3-ylmorpholin-4-yl]ethanone?
The InChIKey is PFXIXPCVQZWSMT-GMAHTHKFSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-18-4-2-5-19(14-18)15-22(27)26-10-13-29-21(17-25-8-11-28-12-9-25)23(26)20-6-3-7-24-16-20/h2-7,14,16,21,23H,8-13,15,17H2,1H3/t21-,23-/m0/s1.
What are the key properties of 2-(3-methylphenyl)-1-[(2S,3S)-2-(morpholin-4-ylmethyl)-3-pyridin-3-ylmorpholin-4-yl]ethanone?
2-(3-methylphenyl)-1-[(2S,3S)-2-(morpholin-4-ylmethyl)-3-pyridin-3-ylmorpholin-4-yl]ethanone has a molecular weight of 395.50 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-1-[(2S,3S)-2-(morpholin-4-ylmethyl)-3-pyridin-3-ylmorpholin-4-yl]ethanone is sourced from PubChem (CID 155503401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).