N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide

C28H38N4O3 — CID 55677179

IUPACN-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide
SMILESCc1cccc(N2CCN(CCC(C)NC(=O)CCCOc3ccc4c(c3)CCC(=O)N4)CC2)c1
InChIInChI=1S/C28H38N4O3/c1-21-5-3-6-24(19-21)32-16-14-31(15-17-32)13-12-22(2)29-27(33)7-4-18-35-25-9-10-26-23(20-25)8-11-28(34)30-26/h3,5-6,9-10,19-20,22H,4,7-8,11-18H2,1-2H3,(H,29,33)(H,30,34)
InChIKeyWIRXFAWUBQZJAD-UHFFFAOYSA-N
MW478.64 g/mol
LogP3.76
Rot. Bonds10

About N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide

N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide (PubChem CID 55677179) has the molecular formula C28H38N4O3 and a molecular weight of 478.64 g/mol. Its IUPAC name is N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide.

Molecular Properties

Compound NameN-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide
PubChem CID55677179
Molecular FormulaC28H38N4O3
Molecular Weight478.64 g/mol
Exact Mass478.29
IUPAC NameN-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide
SMILESCc1cccc(N2CCN(CCC(C)NC(=O)CCCOc3ccc4c(c3)CCC(=O)N4)CC2)c1
InChIInChI=1S/C28H38N4O3/c1-21-5-3-6-24(19-21)32-16-14-31(15-17-32)13-12-22(2)29-27(33)7-4-18-35-25-9-10-26-23(20-25)8-11-28(34)30-26/h3,5-6,9-10,19-20,22H,4,7-8,11-18H2,1-2H3,(H,29,33)(H,30,34)
InChIKeyWIRXFAWUBQZJAD-UHFFFAOYSA-N
XLogP3.76
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoylamino]butanoic acid
CID 119221434
3-(3-methylphenyl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]propanamide
CID 55662778
N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
CID 46410385
N-hydroxy-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide
CID 86580849
7-[4-[4-(3-ethoxyphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 66559778
2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]-N-pentan-2-ylacetamide
CID 42939058
N-[(1R)-2-hydroxy-1-phenylethyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide
CID 97254517
6-[3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one
CID 14289489
6-[4-[4-(4-methylpentanoyl)piperazin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 55922389
methyl 4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoate
CID 13109798
7-[3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one
CID 12899489
N-[2-(methylamino)ethyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide;hydrochloride
CID 119501892

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide?
The IUPAC name of N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide (CID 55677179) is N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide.
What is the SMILES notation for N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide?
The canonical SMILES for N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide is Cc1cccc(N2CCN(CCC(C)NC(=O)CCCOc3ccc4c(c3)CCC(=O)N4)CC2)c1.
What is the InChIKey of N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide?
The InChIKey is WIRXFAWUBQZJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O3/c1-21-5-3-6-24(19-21)32-16-14-31(15-17-32)13-12-22(2)29-27(33)7-4-18-35-25-9-10-26-23(20-25)8-11-28(34)30-26/h3,5-6,9-10,19-20,22H,4,7-8,11-18H2,1-2H3,(H,29,33)(H,30,34).
What are the key properties of N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide?
N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide has a molecular weight of 478.64 g/mol, XLogP of 3.76, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide is sourced from PubChem (CID 55677179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).