N-[2-hydroxy-3-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]propoxy]-2-phenylacetamide

C28H41N3O5 — CID 174234321

IUPACN-[2-hydroxy-3-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]propoxy]-2-phenylacetamide
SMILESCOc1cc(CN(C)CC(O)CONC(=O)Cc2ccccc2)ccc1OCCN1CCC(C)CC1
InChIInChI=1S/C28H41N3O5/c1-22-11-13-31(14-12-22)15-16-35-26-10-9-24(17-27(26)34-3)19-30(2)20-25(32)21-36-29-28(33)18-23-7-5-4-6-8-23/h4-10,17,22,25,32H,11-16,18-21H2,1-3H3,(H,29,33)
InChIKeyADHLYFIPILROJK-UHFFFAOYSA-N
MW499.65 g/mol
LogP2.89
Rot. Bonds14

About N-[2-hydroxy-3-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]propoxy]-2-phenylacetamide

N-[2-hydroxy-3-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]propoxy]-2-phenylacetamide (PubChem CID 174234321) has the molecular formula C28H41N3O5 and a molecular weight of 499.65 g/mol. Its IUPAC name is N-[2-hydroxy-3-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]propoxy]-2-phenylacetamide.

Molecular Properties

Compound NameN-[2-hydroxy-3-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]propoxy]-2-phenylacetamide
PubChem CID174234321
Molecular FormulaC28H41N3O5
Molecular Weight499.65 g/mol
Exact Mass499.30
IUPAC NameN-[2-hydroxy-3-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]propoxy]-2-phenylacetamide
SMILESCOc1cc(CN(C)CC(O)CONC(=O)Cc2ccccc2)ccc1OCCN1CCC(C)CC1
InChIInChI=1S/C28H41N3O5/c1-22-11-13-31(14-12-22)15-16-35-26-10-9-24(17-27(26)34-3)19-30(2)20-25(32)21-36-29-28(33)18-23-7-5-4-6-8-23/h4-10,17,22,25,32H,11-16,18-21H2,1-3H3,(H,29,33)
InChIKeyADHLYFIPILROJK-UHFFFAOYSA-N
XLogP2.89
TPSA83.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.65
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]-3-(2-propan-2-ylphenoxy)propan-2-ol
CID 167244236
1-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]-3-(2-methylphenoxy)propan-2-ol
CID 167244414
1-(2-bromophenoxy)-3-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]propan-2-ol
CID 156789933
N-[3-[3-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]propoxy]phenyl]acetamide
CID 167244418
1-[[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl-methylamino]-3-(2,4,6-tribromophenoxy)propan-2-ol
CID 167244426
1-(2,4-dimethylphenoxy)-3-[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methyl-methylamino]propan-2-ol
CID 155992119
3-[[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]methyl]-1-pyridin-2-ylpyrrolidin-3-ol
CID 132767798
1-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl-methylamino]-3-phenoxypropan-2-ol
CID 132777879
(2R)-1-[benzyl(methyl)amino]-3-[5-[(cyclobutylamino)methyl]-2-methoxyphenoxy]propan-2-ol
CID 25282788
(2S)-1-[benzyl(methyl)amino]-3-[5-[(cyclobutylamino)methyl]-2-methoxyphenoxy]propan-2-ol
CID 25282784
1-[2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid
CID 16614115
1-[5-[[benzyl(methyl)amino]methyl]-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 45240464

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-3-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]propoxy]-2-phenylacetamide?
The IUPAC name of N-[2-hydroxy-3-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]propoxy]-2-phenylacetamide (CID 174234321) is N-[2-hydroxy-3-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]propoxy]-2-phenylacetamide.
What is the SMILES notation for N-[2-hydroxy-3-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]propoxy]-2-phenylacetamide?
The canonical SMILES for N-[2-hydroxy-3-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]propoxy]-2-phenylacetamide is COc1cc(CN(C)CC(O)CONC(=O)Cc2ccccc2)ccc1OCCN1CCC(C)CC1.
What is the InChIKey of N-[2-hydroxy-3-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]propoxy]-2-phenylacetamide?
The InChIKey is ADHLYFIPILROJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O5/c1-22-11-13-31(14-12-22)15-16-35-26-10-9-24(17-27(26)34-3)19-30(2)20-25(32)21-36-29-28(33)18-23-7-5-4-6-8-23/h4-10,17,22,25,32H,11-16,18-21H2,1-3H3,(H,29,33).
What are the key properties of N-[2-hydroxy-3-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]propoxy]-2-phenylacetamide?
N-[2-hydroxy-3-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]propoxy]-2-phenylacetamide has a molecular weight of 499.65 g/mol, XLogP of 2.89, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-3-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]propoxy]-2-phenylacetamide is sourced from PubChem (CID 174234321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).