N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2-oxo-1H-quinolin-6-yl)oxy]-N-phenylbutanamide

C29H30N2O5 — CID 20563548

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2-oxo-1H-quinolin-6-yl)oxy]-N-phenylbutanamide
SMILESCOc1ccc(CCN(C(=O)CCCOc2ccc3[nH]c(=O)ccc3c2)c2ccccc2)cc1OC
InChIInChI=1S/C29H30N2O5/c1-34-26-14-10-21(19-27(26)35-2)16-17-31(23-7-4-3-5-8-23)29(33)9-6-18-36-24-12-13-25-22(20-24)11-15-28(32)30-25/h3-5,7-8,10-15,19-20H,6,9,16-18H2,1-2H3,(H,30,32)
InChIKeyOTMGJEDQRKCGKS-UHFFFAOYSA-N
MW486.57 g/mol
LogP4.98
Rot. Bonds11

About N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2-oxo-1H-quinolin-6-yl)oxy]-N-phenylbutanamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2-oxo-1H-quinolin-6-yl)oxy]-N-phenylbutanamide (PubChem CID 20563548) has the molecular formula C29H30N2O5 and a molecular weight of 486.57 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2-oxo-1H-quinolin-6-yl)oxy]-N-phenylbutanamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2-oxo-1H-quinolin-6-yl)oxy]-N-phenylbutanamide
PubChem CID20563548
Molecular FormulaC29H30N2O5
Molecular Weight486.57 g/mol
Exact Mass486.22
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2-oxo-1H-quinolin-6-yl)oxy]-N-phenylbutanamide
SMILESCOc1ccc(CCN(C(=O)CCCOc2ccc3[nH]c(=O)ccc3c2)c2ccccc2)cc1OC
InChIInChI=1S/C29H30N2O5/c1-34-26-14-10-21(19-27(26)35-2)16-17-31(23-7-4-3-5-8-23)29(33)9-6-18-36-24-12-13-25-22(20-24)11-15-28(32)30-25/h3-5,7-8,10-15,19-20H,6,9,16-18H2,1-2H3,(H,30,32)
InChIKeyOTMGJEDQRKCGKS-UHFFFAOYSA-N
XLogP4.98
TPSA80.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-4-[(2-oxo-1H-quinolin-6-yl)oxy]-N-(2-phenylethyl)butanamide
CID 15572912
N-cyclopropyl-N-ethyl-4-[(2-oxo-1H-quinolin-6-yl)oxy]butanamide
CID 13112648
N-(furan-2-ylmethyl)-N-methyl-4-[(2-oxo-1H-quinolin-6-yl)oxy]butanamide
CID 12836959
2-[cyclohexyl-[4-[(2-oxo-1H-quinolin-6-yl)oxy]butanoyl]amino]ethyl butanoate
CID 13107965
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]benzamide
CID 1453537
N-(3-hydroxycyclohexyl)-N-(2-hydroxyethyl)-4-[(2-oxo-1H-quinolin-6-yl)oxy]butanamide
CID 13288178
6-[2-(4-methoxyphenyl)-2-oxoethoxy]-1H-quinolin-2-one
CID 121005750
6-(2-chloroethoxy)-1H-quinolin-2-one
CID 20540025
6-[3-(N-ethylanilino)-2-hydroxypropoxy]-1H-quinolin-2-one
CID 15157779
6-[3-(1-methyltetrazol-5-yl)propoxy]-1H-quinolin-2-one
CID 23454092
methyl 3-[3-methoxy-4-[4-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]butoxy]phenyl]propanoate
CID 25198238
N-(3,4-dimethoxyphenyl)-3-(6-methoxy-2-oxo-1H-quinolin-3-yl)-N-methylpropanamide
CID 110426059

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2-oxo-1H-quinolin-6-yl)oxy]-N-phenylbutanamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2-oxo-1H-quinolin-6-yl)oxy]-N-phenylbutanamide (CID 20563548) is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2-oxo-1H-quinolin-6-yl)oxy]-N-phenylbutanamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2-oxo-1H-quinolin-6-yl)oxy]-N-phenylbutanamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2-oxo-1H-quinolin-6-yl)oxy]-N-phenylbutanamide is COc1ccc(CCN(C(=O)CCCOc2ccc3[nH]c(=O)ccc3c2)c2ccccc2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2-oxo-1H-quinolin-6-yl)oxy]-N-phenylbutanamide?
The InChIKey is OTMGJEDQRKCGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O5/c1-34-26-14-10-21(19-27(26)35-2)16-17-31(23-7-4-3-5-8-23)29(33)9-6-18-36-24-12-13-25-22(20-24)11-15-28(32)30-25/h3-5,7-8,10-15,19-20H,6,9,16-18H2,1-2H3,(H,30,32).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2-oxo-1H-quinolin-6-yl)oxy]-N-phenylbutanamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2-oxo-1H-quinolin-6-yl)oxy]-N-phenylbutanamide has a molecular weight of 486.57 g/mol, XLogP of 4.98, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2-oxo-1H-quinolin-6-yl)oxy]-N-phenylbutanamide is sourced from PubChem (CID 20563548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).