3-[2-(4-chlorophenyl)ethylamino]-N-cyclohexyl-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]ethyl]propanamide

C30H39ClN4O3 — CID 24959989

IUPAC3-[2-(4-chlorophenyl)ethylamino]-N-cyclohexyl-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]ethyl]propanamide
SMILESO=C(CCNCCc1ccc(Cl)cc1)N(CCNCCc1ccc(O)c2[nH]c(=O)ccc12)C1CCCCC1
InChIInChI=1S/C30H39ClN4O3/c31-24-9-6-22(7-10-24)14-17-32-19-16-29(38)35(25-4-2-1-3-5-25)21-20-33-18-15-23-8-12-27(36)30-26(23)11-13-28(37)34-30/h6-13,25,32-33,36H,1-5,14-21H2,(H,34,37)
InChIKeyITPSFNVUUSTYKD-UHFFFAOYSA-N
MW539.12 g/mol
LogP4.40
Rot. Bonds13

About 3-[2-(4-chlorophenyl)ethylamino]-N-cyclohexyl-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]ethyl]propanamide

3-[2-(4-chlorophenyl)ethylamino]-N-cyclohexyl-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]ethyl]propanamide (PubChem CID 24959989) has the molecular formula C30H39ClN4O3 and a molecular weight of 539.12 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)ethylamino]-N-cyclohexyl-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]ethyl]propanamide.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)ethylamino]-N-cyclohexyl-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]ethyl]propanamide
PubChem CID24959989
Molecular FormulaC30H39ClN4O3
Molecular Weight539.12 g/mol
Exact Mass538.27
IUPAC Name3-[2-(4-chlorophenyl)ethylamino]-N-cyclohexyl-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]ethyl]propanamide
SMILESO=C(CCNCCc1ccc(Cl)cc1)N(CCNCCc1ccc(O)c2[nH]c(=O)ccc12)C1CCCCC1
InChIInChI=1S/C30H39ClN4O3/c31-24-9-6-22(7-10-24)14-17-32-19-16-29(38)35(25-4-2-1-3-5-25)21-20-33-18-15-23-8-12-27(36)30-26(23)11-13-28(37)34-30/h6-13,25,32-33,36H,1-5,14-21H2,(H,34,37)
InChIKeyITPSFNVUUSTYKD-UHFFFAOYSA-N
XLogP4.40
TPSA97.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.12
LogP ≤ 54.40
H-Bond Donors ≤ 54
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 3-[2-(4-chlorophenyl)ethylamino]-N-cyclohexyl-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]ethyl]propanamide?
The IUPAC name of 3-[2-(4-chlorophenyl)ethylamino]-N-cyclohexyl-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]ethyl]propanamide (CID 24959989) is 3-[2-(4-chlorophenyl)ethylamino]-N-cyclohexyl-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]ethyl]propanamide.
What is the SMILES notation for 3-[2-(4-chlorophenyl)ethylamino]-N-cyclohexyl-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]ethyl]propanamide?
The canonical SMILES for 3-[2-(4-chlorophenyl)ethylamino]-N-cyclohexyl-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]ethyl]propanamide is O=C(CCNCCc1ccc(Cl)cc1)N(CCNCCc1ccc(O)c2[nH]c(=O)ccc12)C1CCCCC1.
What is the InChIKey of 3-[2-(4-chlorophenyl)ethylamino]-N-cyclohexyl-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]ethyl]propanamide?
The InChIKey is ITPSFNVUUSTYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39ClN4O3/c31-24-9-6-22(7-10-24)14-17-32-19-16-29(38)35(25-4-2-1-3-5-25)21-20-33-18-15-23-8-12-27(36)30-26(23)11-13-28(37)34-30/h6-13,25,32-33,36H,1-5,14-21H2,(H,34,37).
What are the key properties of 3-[2-(4-chlorophenyl)ethylamino]-N-cyclohexyl-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]ethyl]propanamide?
3-[2-(4-chlorophenyl)ethylamino]-N-cyclohexyl-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]ethyl]propanamide has a molecular weight of 539.12 g/mol, XLogP of 4.40, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)ethylamino]-N-cyclohexyl-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]ethyl]propanamide is sourced from PubChem (CID 24959989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).