2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(2-chloro-4-hydroxyphenyl)methyl]-N-ethylacetamide

C27H33ClN4O3 — CID 69221028

IUPAC2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(2-chloro-4-hydroxyphenyl)methyl]-N-ethylacetamide
SMILESCCN(Cc1ccc(O)cc1Cl)C(=O)Cc1cccc(C[C@@H](C)NC[C@@H](O)c2ccc(N)nc2)c1
InChIInChI=1S/C27H33ClN4O3/c1-3-32(17-22-7-9-23(33)14-24(22)28)27(35)13-20-6-4-5-19(12-20)11-18(2)30-16-25(34)21-8-10-26(29)31-15-21/h4-10,12,14-15,18,25,30,33-34H,3,11,13,16-17H2,1-2H3,(H2,29,31)/t18-,25-/m1/s1
InChIKeyPDJGWJMYBHXWOF-IQGLISFBSA-N
MW497.04 g/mol
LogP3.87
Rot. Bonds11

About 2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(2-chloro-4-hydroxyphenyl)methyl]-N-ethylacetamide

2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(2-chloro-4-hydroxyphenyl)methyl]-N-ethylacetamide (PubChem CID 69221028) has the molecular formula C27H33ClN4O3 and a molecular weight of 497.04 g/mol. Its IUPAC name is 2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(2-chloro-4-hydroxyphenyl)methyl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(2-chloro-4-hydroxyphenyl)methyl]-N-ethylacetamide
PubChem CID69221028
Molecular FormulaC27H33ClN4O3
Molecular Weight497.04 g/mol
Exact Mass496.22
IUPAC Name2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(2-chloro-4-hydroxyphenyl)methyl]-N-ethylacetamide
SMILESCCN(Cc1ccc(O)cc1Cl)C(=O)Cc1cccc(C[C@@H](C)NC[C@@H](O)c2ccc(N)nc2)c1
InChIInChI=1S/C27H33ClN4O3/c1-3-32(17-22-7-9-23(33)14-24(22)28)27(35)13-20-6-4-5-19(12-20)11-18(2)30-16-25(34)21-8-10-26(29)31-15-21/h4-10,12,14-15,18,25,30,33-34H,3,11,13,16-17H2,1-2H3,(H2,29,31)/t18-,25-/m1/s1
InChIKeyPDJGWJMYBHXWOF-IQGLISFBSA-N
XLogP3.87
TPSA111.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.04
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(2-chloro-5-hydroxyphenyl)methyl]-N-ethylacetamide
CID 69222897
2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[2-(3-hydroxyphenyl)ethyl]acetamide
CID 69219037
2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[3-(4-hydroxyphenyl)phenyl]methyl]acetamide
CID 69219323
2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-benzylacetamide
CID 69219282
2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(5-chloro-2-hydroxyphenyl)methyl]acetamide
CID 69221187
2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-(2-hydroxy-5-methylphenyl)acetamide
CID 69219114
2-[3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[2-(3-ethoxy-4-hydroxyphenyl)ethyl]acetamide
CID 11167794
N-[[4-[[[2-[3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]phenyl]methyl]-2,2-diphenylacetamide
CID 11215879
2-[3-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(2-chloro-4-hydroxyphenyl)acetamide
CID 11363371
2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[4-(benzylsulfamoyl)phenyl]methyl]acetamide
CID 69114819
2-[3-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[3-(benzylsulfamoyl)phenyl]methyl]acetamide
CID 21035390
4-[[[2-[3-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 11763562

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(2-chloro-4-hydroxyphenyl)methyl]-N-ethylacetamide?
The IUPAC name of 2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(2-chloro-4-hydroxyphenyl)methyl]-N-ethylacetamide (CID 69221028) is 2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(2-chloro-4-hydroxyphenyl)methyl]-N-ethylacetamide.
What is the SMILES notation for 2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(2-chloro-4-hydroxyphenyl)methyl]-N-ethylacetamide?
The canonical SMILES for 2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(2-chloro-4-hydroxyphenyl)methyl]-N-ethylacetamide is CCN(Cc1ccc(O)cc1Cl)C(=O)Cc1cccc(C[C@@H](C)NC[C@@H](O)c2ccc(N)nc2)c1.
What is the InChIKey of 2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(2-chloro-4-hydroxyphenyl)methyl]-N-ethylacetamide?
The InChIKey is PDJGWJMYBHXWOF-IQGLISFBSA-N. The full InChI is InChI=1S/C27H33ClN4O3/c1-3-32(17-22-7-9-23(33)14-24(22)28)27(35)13-20-6-4-5-19(12-20)11-18(2)30-16-25(34)21-8-10-26(29)31-15-21/h4-10,12,14-15,18,25,30,33-34H,3,11,13,16-17H2,1-2H3,(H2,29,31)/t18-,25-/m1/s1.
What are the key properties of 2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(2-chloro-4-hydroxyphenyl)methyl]-N-ethylacetamide?
2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(2-chloro-4-hydroxyphenyl)methyl]-N-ethylacetamide has a molecular weight of 497.04 g/mol, XLogP of 3.87, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(2-chloro-4-hydroxyphenyl)methyl]-N-ethylacetamide is sourced from PubChem (CID 69221028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).