2-[4-[(2S)-3-[[(2S)-2-(6-chloro-2-pyridinyl)-2-hydroxyethyl]-[2-[4-(2-ethoxyethoxy)phenyl]ethyl]amino]-2-hydroxypropoxy]phenyl]acetamide

C30H38ClN3O6 — CID 88514732

IUPAC2-[4-[(2S)-3-[[(2S)-2-(6-chloro-2-pyridinyl)-2-hydroxyethyl]-[2-[4-(2-ethoxyethoxy)phenyl]ethyl]amino]-2-hydroxypropoxy]phenyl]acetamide
SMILESCCOCCOc1ccc(CCN(C[C@H](O)COc2ccc(CC(N)=O)cc2)C[C@H](O)c2cccc(Cl)n2)cc1
InChIInChI=1S/C30H38ClN3O6/c1-2-38-16-17-39-25-10-6-22(7-11-25)14-15-34(20-28(36)27-4-3-5-29(31)33-27)19-24(35)21-40-26-12-8-23(9-13-26)18-30(32)37/h3-13,24,28,35-36H,2,14-21H2,1H3,(H2,32,37)/t24-,28-/m0/s1
InChIKeyWTGUDNSKPZHITH-CUBQBAPOSA-N
MW572.10 g/mol
LogP3.20
Rot. Bonds18

About 2-[4-[(2S)-3-[[(2S)-2-(6-chloro-2-pyridinyl)-2-hydroxyethyl]-[2-[4-(2-ethoxyethoxy)phenyl]ethyl]amino]-2-hydroxypropoxy]phenyl]acetamide

2-[4-[(2S)-3-[[(2S)-2-(6-chloro-2-pyridinyl)-2-hydroxyethyl]-[2-[4-(2-ethoxyethoxy)phenyl]ethyl]amino]-2-hydroxypropoxy]phenyl]acetamide (PubChem CID 88514732) has the molecular formula C30H38ClN3O6 and a molecular weight of 572.10 g/mol. Its IUPAC name is 2-[4-[(2S)-3-[[(2S)-2-(6-chloro-2-pyridinyl)-2-hydroxyethyl]-[2-[4-(2-ethoxyethoxy)phenyl]ethyl]amino]-2-hydroxypropoxy]phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[(2S)-3-[[(2S)-2-(6-chloro-2-pyridinyl)-2-hydroxyethyl]-[2-[4-(2-ethoxyethoxy)phenyl]ethyl]amino]-2-hydroxypropoxy]phenyl]acetamide
PubChem CID88514732
Molecular FormulaC30H38ClN3O6
Molecular Weight572.10 g/mol
Exact Mass571.24
IUPAC Name2-[4-[(2S)-3-[[(2S)-2-(6-chloro-2-pyridinyl)-2-hydroxyethyl]-[2-[4-(2-ethoxyethoxy)phenyl]ethyl]amino]-2-hydroxypropoxy]phenyl]acetamide
SMILESCCOCCOc1ccc(CCN(C[C@H](O)COc2ccc(CC(N)=O)cc2)C[C@H](O)c2cccc(Cl)n2)cc1
InChIInChI=1S/C30H38ClN3O6/c1-2-38-16-17-39-25-10-6-22(7-11-25)14-15-34(20-28(36)27-4-3-5-29(31)33-27)19-24(35)21-40-26-12-8-23(9-13-26)18-30(32)37/h3-13,24,28,35-36H,2,14-21H2,1H3,(H2,32,37)/t24-,28-/m0/s1
InChIKeyWTGUDNSKPZHITH-CUBQBAPOSA-N
XLogP3.20
TPSA127.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.10
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(6-chloro-2-pyridinyl)-2-[[2-(6-chloro-2-pyridinyl)-2-hydroxyethyl]-[(2R)-1-[4-[2-(2-phenylethoxy)ethoxy]phenyl]propan-2-yl]amino]ethanol
CID 88514711
2-[4-[3-[di(propan-2-yl)amino]-2-hydroxypropoxy]phenyl]acetamide
CID 59432769
2-[4-[3-[1,1,1,2,3,3,3-heptadeuteriopropan-2-yl(nitroso)amino]-2-hydroxypropoxy]phenyl]acetamide
CID 172990456
(2S)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]-[2-(4-phenylmethoxyphenyl)ethyl]amino]-3-phenoxypropan-2-ol
CID 67905868
2-[4-(2,3-dihydroxypropoxy)phenyl]acetamide
CID 572441
1-[4-(aminomethyl)phenoxy]-3-(2-ethoxyethoxy)propan-2-ol
CID 43531533
2-[4-[2-(4-chlorophenoxy)ethyl]phenyl]acetamide
CID 72937831
6-[hexyl-[2-[4-(2-propoxyethoxy)phenyl]ethyl]amino]hexan-2-ol
CID 164595609
1-[4-(aminomethyl)phenoxy]-3-[butyl(ethyl)amino]propan-2-ol
CID 43253651
methyl (2R)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-hydroxypentanoate
CID 165125468
1-[bis(2-hydroxyethyl)amino]-3-[2-(4-ethylphenoxy)ethoxy]propan-2-ol chloride
CID 53347350
1-(2-ethoxyethyl)-4-[2-[2-[4-(2-ethoxyethyl)phenoxy]ethoxy]ethoxy]benzene
CID 70366041

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-3-[[(2S)-2-(6-chloro-2-pyridinyl)-2-hydroxyethyl]-[2-[4-(2-ethoxyethoxy)phenyl]ethyl]amino]-2-hydroxypropoxy]phenyl]acetamide?
The IUPAC name of 2-[4-[(2S)-3-[[(2S)-2-(6-chloro-2-pyridinyl)-2-hydroxyethyl]-[2-[4-(2-ethoxyethoxy)phenyl]ethyl]amino]-2-hydroxypropoxy]phenyl]acetamide (CID 88514732) is 2-[4-[(2S)-3-[[(2S)-2-(6-chloro-2-pyridinyl)-2-hydroxyethyl]-[2-[4-(2-ethoxyethoxy)phenyl]ethyl]amino]-2-hydroxypropoxy]phenyl]acetamide.
What is the SMILES notation for 2-[4-[(2S)-3-[[(2S)-2-(6-chloro-2-pyridinyl)-2-hydroxyethyl]-[2-[4-(2-ethoxyethoxy)phenyl]ethyl]amino]-2-hydroxypropoxy]phenyl]acetamide?
The canonical SMILES for 2-[4-[(2S)-3-[[(2S)-2-(6-chloro-2-pyridinyl)-2-hydroxyethyl]-[2-[4-(2-ethoxyethoxy)phenyl]ethyl]amino]-2-hydroxypropoxy]phenyl]acetamide is CCOCCOc1ccc(CCN(C[C@H](O)COc2ccc(CC(N)=O)cc2)C[C@H](O)c2cccc(Cl)n2)cc1.
What is the InChIKey of 2-[4-[(2S)-3-[[(2S)-2-(6-chloro-2-pyridinyl)-2-hydroxyethyl]-[2-[4-(2-ethoxyethoxy)phenyl]ethyl]amino]-2-hydroxypropoxy]phenyl]acetamide?
The InChIKey is WTGUDNSKPZHITH-CUBQBAPOSA-N. The full InChI is InChI=1S/C30H38ClN3O6/c1-2-38-16-17-39-25-10-6-22(7-11-25)14-15-34(20-28(36)27-4-3-5-29(31)33-27)19-24(35)21-40-26-12-8-23(9-13-26)18-30(32)37/h3-13,24,28,35-36H,2,14-21H2,1H3,(H2,32,37)/t24-,28-/m0/s1.
What are the key properties of 2-[4-[(2S)-3-[[(2S)-2-(6-chloro-2-pyridinyl)-2-hydroxyethyl]-[2-[4-(2-ethoxyethoxy)phenyl]ethyl]amino]-2-hydroxypropoxy]phenyl]acetamide?
2-[4-[(2S)-3-[[(2S)-2-(6-chloro-2-pyridinyl)-2-hydroxyethyl]-[2-[4-(2-ethoxyethoxy)phenyl]ethyl]amino]-2-hydroxypropoxy]phenyl]acetamide has a molecular weight of 572.10 g/mol, XLogP of 3.20, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-3-[[(2S)-2-(6-chloro-2-pyridinyl)-2-hydroxyethyl]-[2-[4-(2-ethoxyethoxy)phenyl]ethyl]amino]-2-hydroxypropoxy]phenyl]acetamide is sourced from PubChem (CID 88514732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).