4-[2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]-N-[(3-ethoxy-1H-pyrazol-5-yl)methyl]-N-methylbenzamide

C23H28ClN5O3 — CID 139419356

IUPAC4-[2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]-N-[(3-ethoxy-1H-pyrazol-5-yl)methyl]-N-methylbenzamide
SMILESCCOc1cc(CN(C)C(=O)c2ccc(CCNC[C@H](O)c3ccc(Cl)nc3)cc2)[nH]n1
InChIInChI=1S/C23H28ClN5O3/c1-3-32-22-12-19(27-28-22)15-29(2)23(31)17-6-4-16(5-7-17)10-11-25-14-20(30)18-8-9-21(24)26-13-18/h4-9,12-13,20,25,30H,3,10-11,14-15H2,1-2H3,(H,27,28)/t20-/m0/s1
InChIKeyHDCXEVLLVSPMPJ-FQEVSTJZSA-N
MW457.96 g/mol
LogP2.99
Rot. Bonds11

About 4-[2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]-N-[(3-ethoxy-1H-pyrazol-5-yl)methyl]-N-methylbenzamide

4-[2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]-N-[(3-ethoxy-1H-pyrazol-5-yl)methyl]-N-methylbenzamide (PubChem CID 139419356) has the molecular formula C23H28ClN5O3 and a molecular weight of 457.96 g/mol. Its IUPAC name is 4-[2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]-N-[(3-ethoxy-1H-pyrazol-5-yl)methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]-N-[(3-ethoxy-1H-pyrazol-5-yl)methyl]-N-methylbenzamide
PubChem CID139419356
Molecular FormulaC23H28ClN5O3
Molecular Weight457.96 g/mol
Exact Mass457.19
IUPAC Name4-[2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]-N-[(3-ethoxy-1H-pyrazol-5-yl)methyl]-N-methylbenzamide
SMILESCCOc1cc(CN(C)C(=O)c2ccc(CCNC[C@H](O)c3ccc(Cl)nc3)cc2)[nH]n1
InChIInChI=1S/C23H28ClN5O3/c1-3-32-22-12-19(27-28-22)15-29(2)23(31)17-6-4-16(5-7-17)10-11-25-14-20(30)18-8-9-21(24)26-13-18/h4-9,12-13,20,25,30H,3,10-11,14-15H2,1-2H3,(H,27,28)/t20-/m0/s1
InChIKeyHDCXEVLLVSPMPJ-FQEVSTJZSA-N
XLogP2.99
TPSA103.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.96
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

N-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-4-[2-[[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]-N-methylbenzamide
CID 123145441
4-[2-[[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]-N-methyl-N-(1-pyrazin-2-ylethyl)benzamide
CID 123180607
1-(6-chloro-3-pyridinyl)-2-[2-(4-methylphenyl)ethylamino]ethanol;ethane
CID 144822008
4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-N-methyl-N-[(5-methyl-3-pyridinyl)methyl]benzamide
CID 144821842
methyl 4-[[(6-chloropyridine-3-carbonyl)-methylamino]methyl]benzoate
CID 37417334
4-[2-[[1-(6-chloro-3-pyridinyl)-1-hydroxybutan-2-yl]amino]ethyl]-N-(2-methoxypropyl)-N-methylbenzamide
CID 123775700
4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 123984244
4-[2-[[2-(5-fluoro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]-N-methyl-N-(pyrazin-2-ylmethyl)benzamide
CID 123270984
4-[2-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-N-[[3-(2-hydroxypropan-2-yl)-1,2-dihydropyridin-5-yl]methyl]-N-methylbenzamide;ethane
CID 144821859
N-[(4-chloro-5-methyl-4,5-dihydro-1H-pyrazol-3-yl)methyl]-4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]-N-methylbenzamide
CID 139419289
(1R)-1-(6-chloro-3-pyridinyl)-2-[2-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]ethylamino]ethanol
CID 87976518
N-[(5-ethyl-4-methyl-2,3-dihydro-1H-pyrazol-3-yl)methyl]-4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-N-methylbenzamide
CID 139419244

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]-N-[(3-ethoxy-1H-pyrazol-5-yl)methyl]-N-methylbenzamide?
The IUPAC name of 4-[2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]-N-[(3-ethoxy-1H-pyrazol-5-yl)methyl]-N-methylbenzamide (CID 139419356) is 4-[2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]-N-[(3-ethoxy-1H-pyrazol-5-yl)methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]-N-[(3-ethoxy-1H-pyrazol-5-yl)methyl]-N-methylbenzamide?
The canonical SMILES for 4-[2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]-N-[(3-ethoxy-1H-pyrazol-5-yl)methyl]-N-methylbenzamide is CCOc1cc(CN(C)C(=O)c2ccc(CCNC[C@H](O)c3ccc(Cl)nc3)cc2)[nH]n1.
What is the InChIKey of 4-[2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]-N-[(3-ethoxy-1H-pyrazol-5-yl)methyl]-N-methylbenzamide?
The InChIKey is HDCXEVLLVSPMPJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H28ClN5O3/c1-3-32-22-12-19(27-28-22)15-29(2)23(31)17-6-4-16(5-7-17)10-11-25-14-20(30)18-8-9-21(24)26-13-18/h4-9,12-13,20,25,30H,3,10-11,14-15H2,1-2H3,(H,27,28)/t20-/m0/s1.
What are the key properties of 4-[2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]-N-[(3-ethoxy-1H-pyrazol-5-yl)methyl]-N-methylbenzamide?
4-[2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]-N-[(3-ethoxy-1H-pyrazol-5-yl)methyl]-N-methylbenzamide has a molecular weight of 457.96 g/mol, XLogP of 2.99, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]-N-[(3-ethoxy-1H-pyrazol-5-yl)methyl]-N-methylbenzamide is sourced from PubChem (CID 139419356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).