N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(phenoxymethyl)benzamide

C29H29N3O3 — CID 46882028

IUPACN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(phenoxymethyl)benzamide
SMILESO=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccccc1COc1ccccc1
InChIInChI=1S/C29H29N3O3/c33-28(23-8-6-17-30-19-23)20-31-18-16-22-12-14-25(15-13-22)32-29(34)27-11-5-4-7-24(27)21-35-26-9-2-1-3-10-26/h1-15,17,19,28,31,33H,16,18,20-21H2,(H,32,34)/t28-/m0/s1
InChIKeyHIIVUZRNMMABGG-NDEPHWFRSA-N
MW467.57 g/mol
LogP4.78
Rot. Bonds11

About N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(phenoxymethyl)benzamide

N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(phenoxymethyl)benzamide (PubChem CID 46882028) has the molecular formula C29H29N3O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(phenoxymethyl)benzamide.

Molecular Properties

Compound NameN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(phenoxymethyl)benzamide
PubChem CID46882028
Molecular FormulaC29H29N3O3
Molecular Weight467.57 g/mol
Exact Mass467.22
IUPAC NameN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(phenoxymethyl)benzamide
SMILESO=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccccc1COc1ccccc1
InChIInChI=1S/C29H29N3O3/c33-28(23-8-6-17-30-19-23)20-31-18-16-22-12-14-25(15-13-22)32-29(34)27-11-5-4-7-24(27)21-35-26-9-2-1-3-10-26/h1-15,17,19,28,31,33H,16,18,20-21H2,(H,32,34)/t28-/m0/s1
InChIKeyHIIVUZRNMMABGG-NDEPHWFRSA-N
XLogP4.78
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ave-0118
CID 9811357
2-((2-ethylphenyl)methoxy)-N-(pyridin-3-yl)benzamide
CID 118911741
3-{2-({[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]-amino}carbonyl)-4-[(pyridin-3-yloxy)methyl]phenyl}propanoicacid
CID 9982348
(R)-3-(cyclohexyloxy)-4''-(2-(2-hydroxy-2-(pyridin-3-yl)ethylamino)ethyl)biphenyl-4-carboxylic acid
CID 24893964
2-cyclohexyloxy-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]benzoic acid
CID 44560794
N-((2,4-dimethylphenyl)(phenyl)methyl)-2-(4-(2-hydroxy-2-(2-methylpyridin-3-yl)ethoxy)phenyl)acetamide
CID 71494750
2-(4-{2-[(1-ethylcyclopentyl)(2-hydroxyethyl)carbamoyl]phenyl}-2-hydroxybutyl)-N-(2-hydroxyethyl)-5-methyl-N-{2-[4-(pyridin-3-ylmethoxy)phenyl]propan-2-yl}benzamide
CID 461076
(3-Phenoxybenzoylamino)benzoic acid deriv., 24b
CID 11464013
4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cyclohexyloxybenzoic acid
CID 44591508
N-(6-methoxypyridin-3-yl)-3-phenoxybenzamide
CID 16295584
(S)-4-Methoxy-2-{[5-(pyridin-3-yloxymethyl)-biphenyl-2-carbonyl]-amino}-butyric acid
CID 10550051
2-{3-Hydroxy-2-[(pyridin-3-ylmethyl)amino]propyl}-6-methoxy-1-oxo-4-phenyl-1,2-dihydroisoquinoline-3-carbonitrile
CID 11995521

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(phenoxymethyl)benzamide?
The IUPAC name of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(phenoxymethyl)benzamide (CID 46882028) is N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(phenoxymethyl)benzamide.
What is the SMILES notation for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(phenoxymethyl)benzamide?
The canonical SMILES for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(phenoxymethyl)benzamide is O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccccc1COc1ccccc1.
What is the InChIKey of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(phenoxymethyl)benzamide?
The InChIKey is HIIVUZRNMMABGG-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H29N3O3/c33-28(23-8-6-17-30-19-23)20-31-18-16-22-12-14-25(15-13-22)32-29(34)27-11-5-4-7-24(27)21-35-26-9-2-1-3-10-26/h1-15,17,19,28,31,33H,16,18,20-21H2,(H,32,34)/t28-/m0/s1.
What are the key properties of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(phenoxymethyl)benzamide?
N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(phenoxymethyl)benzamide has a molecular weight of 467.57 g/mol, XLogP of 4.78, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(phenoxymethyl)benzamide is sourced from PubChem (CID 46882028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).