1-[5-[(2-hydroxyethylamino)methyl]-4-(pyridin-2-ylmethoxy)-2-pyridinyl]-2-(2-methyl-3-phenylphenyl)ethanone

C29H29N3O3 — CID 148755980

IUPAC1-[5-[(2-hydroxyethylamino)methyl]-4-(pyridin-2-ylmethoxy)-2-pyridinyl]-2-(2-methyl-3-phenylphenyl)ethanone
SMILESCc1c(CC(=O)c2cc(OCc3ccccn3)c(CNCCO)cn2)cccc1-c1ccccc1
InChIInChI=1S/C29H29N3O3/c1-21-23(10-7-12-26(21)22-8-3-2-4-9-22)16-28(34)27-17-29(24(19-32-27)18-30-14-15-33)35-20-25-11-5-6-13-31-25/h2-13,17,19,30,33H,14-16,18,20H2,1H3
InChIKeyOFPOUMWULVSAPS-UHFFFAOYSA-N
MW467.57 g/mol
LogP4.54
Rot. Bonds11

About 1-[5-[(2-hydroxyethylamino)methyl]-4-(pyridin-2-ylmethoxy)-2-pyridinyl]-2-(2-methyl-3-phenylphenyl)ethanone

1-[5-[(2-hydroxyethylamino)methyl]-4-(pyridin-2-ylmethoxy)-2-pyridinyl]-2-(2-methyl-3-phenylphenyl)ethanone (PubChem CID 148755980) has the molecular formula C29H29N3O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is 1-[5-[(2-hydroxyethylamino)methyl]-4-(pyridin-2-ylmethoxy)-2-pyridinyl]-2-(2-methyl-3-phenylphenyl)ethanone.

Molecular Properties

Compound Name1-[5-[(2-hydroxyethylamino)methyl]-4-(pyridin-2-ylmethoxy)-2-pyridinyl]-2-(2-methyl-3-phenylphenyl)ethanone
PubChem CID148755980
Molecular FormulaC29H29N3O3
Molecular Weight467.57 g/mol
Exact Mass467.22
IUPAC Name1-[5-[(2-hydroxyethylamino)methyl]-4-(pyridin-2-ylmethoxy)-2-pyridinyl]-2-(2-methyl-3-phenylphenyl)ethanone
SMILESCc1c(CC(=O)c2cc(OCc3ccccn3)c(CNCCO)cn2)cccc1-c1ccccc1
InChIInChI=1S/C29H29N3O3/c1-21-23(10-7-12-26(21)22-8-3-2-4-9-22)16-28(34)27-17-29(24(19-32-27)18-30-14-15-33)35-20-25-11-5-6-13-31-25/h2-13,17,19,30,33H,14-16,18,20H2,1H3
InChIKeyOFPOUMWULVSAPS-UHFFFAOYSA-N
XLogP4.54
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[5-[(2-hydroxyethylamino)methyl]-4-(pyridin-2-ylmethoxy)-2-pyridinyl]-2-(2-methyl-3-phenylphenyl)ethanone with MolForge

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Related Compounds

N-(2,4-dimethyl-5-pyridin-2-ylphenyl)-4-(pyridin-2-ylmethoxy)benzamide
CID 156019072
(S)-4-Methoxy-2-{[5-(pyridin-3-yloxymethyl)-biphenyl-2-carbonyl]-amino}-butyric acid
CID 10550051
1-[4-{[(4-methyl-2-pyridinyl)methyl]oxy}-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)phenyl]ethanone
CID 70665059
1-[3-(2,3-dihydro-1H-isoindol-5-yl)-4-(pyridin-2-ylmethoxy)phenyl]ethanone
CID 70665375
1-[4-[(4-ethoxy-2-pyridinyl)methoxy]-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)phenyl]ethanone
CID 70665379
1-[4-(pyridin-2-ylmethoxy)-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)phenyl]ethanone
CID 70665386
1-[4-{[(4-ethyl-2-pyridinyl)methyl]oxy}-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)phenyl]ethanone
CID 70665412
N-[3-[(5-carbamoyl-3-pyridinyl)oxymethyl]phenyl]-6-phenylpyridine-3-carboxamide
CID 124156568
5-[[3-[(4-Pyridin-2-ylbenzoyl)amino]phenyl]methoxy]pyridine-3-carboxamide
CID 124156731
Hydroxyethylamine-based inhibitor 17d
CID 6539271
(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid
CID 10648889
(2S)-2-(2-benzoylanilino)-3-[4-(2-pyridin-2-ylethoxy)phenyl]propanoic acid
CID 10695518

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2-hydroxyethylamino)methyl]-4-(pyridin-2-ylmethoxy)-2-pyridinyl]-2-(2-methyl-3-phenylphenyl)ethanone?
The IUPAC name of 1-[5-[(2-hydroxyethylamino)methyl]-4-(pyridin-2-ylmethoxy)-2-pyridinyl]-2-(2-methyl-3-phenylphenyl)ethanone (CID 148755980) is 1-[5-[(2-hydroxyethylamino)methyl]-4-(pyridin-2-ylmethoxy)-2-pyridinyl]-2-(2-methyl-3-phenylphenyl)ethanone.
What is the SMILES notation for 1-[5-[(2-hydroxyethylamino)methyl]-4-(pyridin-2-ylmethoxy)-2-pyridinyl]-2-(2-methyl-3-phenylphenyl)ethanone?
The canonical SMILES for 1-[5-[(2-hydroxyethylamino)methyl]-4-(pyridin-2-ylmethoxy)-2-pyridinyl]-2-(2-methyl-3-phenylphenyl)ethanone is Cc1c(CC(=O)c2cc(OCc3ccccn3)c(CNCCO)cn2)cccc1-c1ccccc1.
What is the InChIKey of 1-[5-[(2-hydroxyethylamino)methyl]-4-(pyridin-2-ylmethoxy)-2-pyridinyl]-2-(2-methyl-3-phenylphenyl)ethanone?
The InChIKey is OFPOUMWULVSAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O3/c1-21-23(10-7-12-26(21)22-8-3-2-4-9-22)16-28(34)27-17-29(24(19-32-27)18-30-14-15-33)35-20-25-11-5-6-13-31-25/h2-13,17,19,30,33H,14-16,18,20H2,1H3.
What are the key properties of 1-[5-[(2-hydroxyethylamino)methyl]-4-(pyridin-2-ylmethoxy)-2-pyridinyl]-2-(2-methyl-3-phenylphenyl)ethanone?
1-[5-[(2-hydroxyethylamino)methyl]-4-(pyridin-2-ylmethoxy)-2-pyridinyl]-2-(2-methyl-3-phenylphenyl)ethanone has a molecular weight of 467.57 g/mol, XLogP of 4.54, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2-hydroxyethylamino)methyl]-4-(pyridin-2-ylmethoxy)-2-pyridinyl]-2-(2-methyl-3-phenylphenyl)ethanone is sourced from PubChem (CID 148755980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).