N-[(2R)-butan-2-yl]-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]ethyl]-3-(2-phenylethoxy)propanamide;hydrochloride

C28H38ClN3O4 — CID 68708562

IUPACN-[(2R)-butan-2-yl]-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]ethyl]-3-(2-phenylethoxy)propanamide;hydrochloride
SMILESCC[C@@H](C)N(CCNCCc1ccc(O)c2[nH]c(=O)ccc12)C(=O)CCOCCc1ccccc1.Cl
InChIInChI=1S/C28H37N3O4.ClH/c1-3-21(2)31(27(34)15-20-35-19-14-22-7-5-4-6-8-22)18-17-29-16-13-23-9-11-25(32)28-24(23)10-12-26(33)30-28;/h4-12,21,29,32H,3,13-20H2,1-2H3,(H,30,33);1H/t21-;/m1./s1
InChIKeyCBGOBQCHNRYQBR-ZMBIFBSDSA-N
MW516.08 g/mol
LogP4.06
Rot. Bonds14

About N-[(2R)-butan-2-yl]-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]ethyl]-3-(2-phenylethoxy)propanamide;hydrochloride

N-[(2R)-butan-2-yl]-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]ethyl]-3-(2-phenylethoxy)propanamide;hydrochloride (PubChem CID 68708562) has the molecular formula C28H38ClN3O4 and a molecular weight of 516.08 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]ethyl]-3-(2-phenylethoxy)propanamide;hydrochloride.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]ethyl]-3-(2-phenylethoxy)propanamide;hydrochloride
PubChem CID68708562
Molecular FormulaC28H38ClN3O4
Molecular Weight516.08 g/mol
Exact Mass515.26
IUPAC NameN-[(2R)-butan-2-yl]-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]ethyl]-3-(2-phenylethoxy)propanamide;hydrochloride
SMILESCC[C@@H](C)N(CCNCCc1ccc(O)c2[nH]c(=O)ccc12)C(=O)CCOCCc1ccccc1.Cl
InChIInChI=1S/C28H37N3O4.ClH/c1-3-21(2)31(27(34)15-20-35-19-14-22-7-5-4-6-8-22)18-17-29-16-13-23-9-11-25(32)28-24(23)10-12-26(33)30-28;/h4-12,21,29,32H,3,13-20H2,1-2H3,(H,30,33);1H/t21-;/m1./s1
InChIKeyCBGOBQCHNRYQBR-ZMBIFBSDSA-N
XLogP4.06
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.08
LogP ≤ 54.06
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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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]ethyl]-3-(2-phenylethoxy)propanamide;hydrochloride?
The IUPAC name of N-[(2R)-butan-2-yl]-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]ethyl]-3-(2-phenylethoxy)propanamide;hydrochloride (CID 68708562) is N-[(2R)-butan-2-yl]-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]ethyl]-3-(2-phenylethoxy)propanamide;hydrochloride.
What is the SMILES notation for N-[(2R)-butan-2-yl]-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]ethyl]-3-(2-phenylethoxy)propanamide;hydrochloride?
The canonical SMILES for N-[(2R)-butan-2-yl]-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]ethyl]-3-(2-phenylethoxy)propanamide;hydrochloride is CC[C@@H](C)N(CCNCCc1ccc(O)c2[nH]c(=O)ccc12)C(=O)CCOCCc1ccccc1.Cl.
What is the InChIKey of N-[(2R)-butan-2-yl]-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]ethyl]-3-(2-phenylethoxy)propanamide;hydrochloride?
The InChIKey is CBGOBQCHNRYQBR-ZMBIFBSDSA-N. The full InChI is InChI=1S/C28H37N3O4.ClH/c1-3-21(2)31(27(34)15-20-35-19-14-22-7-5-4-6-8-22)18-17-29-16-13-23-9-11-25(32)28-24(23)10-12-26(33)30-28;/h4-12,21,29,32H,3,13-20H2,1-2H3,(H,30,33);1H/t21-;/m1./s1.
What are the key properties of N-[(2R)-butan-2-yl]-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]ethyl]-3-(2-phenylethoxy)propanamide;hydrochloride?
N-[(2R)-butan-2-yl]-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]ethyl]-3-(2-phenylethoxy)propanamide;hydrochloride has a molecular weight of 516.08 g/mol, XLogP of 4.06, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]ethyl]-3-(2-phenylethoxy)propanamide;hydrochloride is sourced from PubChem (CID 68708562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).