2-[4-[2-[[2-(3-amino-4-phenylmethoxyphenyl)-2-hydroxyethyl]-benzylamino]ethyl]-2-pyridinyl]-N-phenylacetamide

C37H38N4O3 — CID 139775613

IUPAC2-[4-[2-[[2-(3-amino-4-phenylmethoxyphenyl)-2-hydroxyethyl]-benzylamino]ethyl]-2-pyridinyl]-N-phenylacetamide
SMILESNc1cc(C(O)CN(CCc2ccnc(CC(=O)Nc3ccccc3)c2)Cc2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C37H38N4O3/c38-34-23-31(16-17-36(34)44-27-30-12-6-2-7-13-30)35(42)26-41(25-29-10-4-1-5-11-29)21-19-28-18-20-39-33(22-28)24-37(43)40-32-14-8-3-9-15-32/h1-18,20,22-23,35,42H,19,21,24-27,38H2,(H,40,43)
InChIKeyXIIDYFSJVAFWSG-UHFFFAOYSA-N
MW586.74 g/mol
LogP6.20
Rot. Bonds14

About 2-[4-[2-[[2-(3-amino-4-phenylmethoxyphenyl)-2-hydroxyethyl]-benzylamino]ethyl]-2-pyridinyl]-N-phenylacetamide

2-[4-[2-[[2-(3-amino-4-phenylmethoxyphenyl)-2-hydroxyethyl]-benzylamino]ethyl]-2-pyridinyl]-N-phenylacetamide (PubChem CID 139775613) has the molecular formula C37H38N4O3 and a molecular weight of 586.74 g/mol. Its IUPAC name is 2-[4-[2-[[2-(3-amino-4-phenylmethoxyphenyl)-2-hydroxyethyl]-benzylamino]ethyl]-2-pyridinyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[4-[2-[[2-(3-amino-4-phenylmethoxyphenyl)-2-hydroxyethyl]-benzylamino]ethyl]-2-pyridinyl]-N-phenylacetamide
PubChem CID139775613
Molecular FormulaC37H38N4O3
Molecular Weight586.74 g/mol
Exact Mass586.29
IUPAC Name2-[4-[2-[[2-(3-amino-4-phenylmethoxyphenyl)-2-hydroxyethyl]-benzylamino]ethyl]-2-pyridinyl]-N-phenylacetamide
SMILESNc1cc(C(O)CN(CCc2ccnc(CC(=O)Nc3ccccc3)c2)Cc2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C37H38N4O3/c38-34-23-31(16-17-36(34)44-27-30-12-6-2-7-13-30)35(42)26-41(25-29-10-4-1-5-11-29)21-19-28-18-20-39-33(22-28)24-37(43)40-32-14-8-3-9-15-32/h1-18,20,22-23,35,42H,19,21,24-27,38H2,(H,40,43)
InChIKeyXIIDYFSJVAFWSG-UHFFFAOYSA-N
XLogP6.20
TPSA100.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.74
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[2-[[2-(3-amino-4-phenylmethoxyphenyl)-2-hydroxyethyl]-benzylamino]ethyl]-2-pyridinyl]-N-phenylacetamide with MolForge

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Related Compounds

N-[4-[2-[benzyl-[2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethyl]phenyl]-2-pyridin-2-ylacetamide
CID 46193479
3-[3-[benzyl-[2-[3,4-bis(phenylmethoxy)phenyl]-2-hydroxyethyl]amino]propyl]benzamide
CID 10393807
4-[2-(benzylamino)ethyl]phenol;methyl 5-[2-[benzyl-[2-(4-hydroxyphenyl)ethyl]amino]-1-hydroxyethyl]-2-phenylmethoxybenzoate
CID 158348022
5-[4-[2-[benzyl-[(2S)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-phenylmethoxybenzamide
CID 87968113
(1R)-2-[benzyl-[2-[4-(4-methoxy-3-phenylanilino)phenyl]ethyl]amino]-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol;molecular hydrogen
CID 160900654
2-[4-[2-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]ethyl]-2-pyridinyl]-N-phenylacetamide
CID 139886427
N-[[5-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]methyl]methanesulfonamide
CID 19862674
tert-butyl N-[4-[2-[benzyl-[(2R)-2-hydroxy-2-(3-nitro-4-phenylmethoxyphenyl)ethyl]amino]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]phenyl]carbamate
CID 70144295
N-[4-[2-[benzyl-[2-hydroxy-2-(3-nitro-4-phenylmethoxyphenyl)ethyl]amino]propyl]phenyl]acetamide
CID 54019489
tert-butyl N-[2-[benzyl-[2-hydroxy-2-(3-nitro-4-phenylmethoxyphenyl)ethyl]amino]ethyl]carbamate
CID 25133563
tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-[4-[[2-(6-phenylmethoxy-2-pyridinyl)acetyl]amino]phenyl]ethyl]carbamate
CID 46192415
2-[benzyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]-1-(4-chlorophenyl)ethanol
CID 21450201

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[2-(3-amino-4-phenylmethoxyphenyl)-2-hydroxyethyl]-benzylamino]ethyl]-2-pyridinyl]-N-phenylacetamide?
The IUPAC name of 2-[4-[2-[[2-(3-amino-4-phenylmethoxyphenyl)-2-hydroxyethyl]-benzylamino]ethyl]-2-pyridinyl]-N-phenylacetamide (CID 139775613) is 2-[4-[2-[[2-(3-amino-4-phenylmethoxyphenyl)-2-hydroxyethyl]-benzylamino]ethyl]-2-pyridinyl]-N-phenylacetamide.
What is the SMILES notation for 2-[4-[2-[[2-(3-amino-4-phenylmethoxyphenyl)-2-hydroxyethyl]-benzylamino]ethyl]-2-pyridinyl]-N-phenylacetamide?
The canonical SMILES for 2-[4-[2-[[2-(3-amino-4-phenylmethoxyphenyl)-2-hydroxyethyl]-benzylamino]ethyl]-2-pyridinyl]-N-phenylacetamide is Nc1cc(C(O)CN(CCc2ccnc(CC(=O)Nc3ccccc3)c2)Cc2ccccc2)ccc1OCc1ccccc1.
What is the InChIKey of 2-[4-[2-[[2-(3-amino-4-phenylmethoxyphenyl)-2-hydroxyethyl]-benzylamino]ethyl]-2-pyridinyl]-N-phenylacetamide?
The InChIKey is XIIDYFSJVAFWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N4O3/c38-34-23-31(16-17-36(34)44-27-30-12-6-2-7-13-30)35(42)26-41(25-29-10-4-1-5-11-29)21-19-28-18-20-39-33(22-28)24-37(43)40-32-14-8-3-9-15-32/h1-18,20,22-23,35,42H,19,21,24-27,38H2,(H,40,43).
What are the key properties of 2-[4-[2-[[2-(3-amino-4-phenylmethoxyphenyl)-2-hydroxyethyl]-benzylamino]ethyl]-2-pyridinyl]-N-phenylacetamide?
2-[4-[2-[[2-(3-amino-4-phenylmethoxyphenyl)-2-hydroxyethyl]-benzylamino]ethyl]-2-pyridinyl]-N-phenylacetamide has a molecular weight of 586.74 g/mol, XLogP of 6.20, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[2-(3-amino-4-phenylmethoxyphenyl)-2-hydroxyethyl]-benzylamino]ethyl]-2-pyridinyl]-N-phenylacetamide is sourced from PubChem (CID 139775613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).