4-[4-benzyl-3-(3,3-dimethylbutanoyl)quinolin-6-yl]-N-(2-propoxyethyl)benzamide

C34H38N2O3 — CID 160671362

IUPAC4-[4-benzyl-3-(3,3-dimethylbutanoyl)quinolin-6-yl]-N-(2-propoxyethyl)benzamide
SMILESCCCOCCNC(=O)c1ccc(-c2ccc3ncc(C(=O)CC(C)(C)C)c(Cc4ccccc4)c3c2)cc1
InChIInChI=1S/C34H38N2O3/c1-5-18-39-19-17-35-33(38)26-13-11-25(12-14-26)27-15-16-31-29(21-27)28(20-24-9-7-6-8-10-24)30(23-36-31)32(37)22-34(2,3)4/h6-16,21,23H,5,17-20,22H2,1-4H3,(H,35,38)
InChIKeyKSXFSJLAJWDUEC-UHFFFAOYSA-N
MW522.69 g/mol
LogP7.27
Rot. Bonds11

About 4-[4-benzyl-3-(3,3-dimethylbutanoyl)quinolin-6-yl]-N-(2-propoxyethyl)benzamide

4-[4-benzyl-3-(3,3-dimethylbutanoyl)quinolin-6-yl]-N-(2-propoxyethyl)benzamide (PubChem CID 160671362) has the molecular formula C34H38N2O3 and a molecular weight of 522.69 g/mol. Its IUPAC name is 4-[4-benzyl-3-(3,3-dimethylbutanoyl)quinolin-6-yl]-N-(2-propoxyethyl)benzamide.

Molecular Properties

Compound Name4-[4-benzyl-3-(3,3-dimethylbutanoyl)quinolin-6-yl]-N-(2-propoxyethyl)benzamide
PubChem CID160671362
Molecular FormulaC34H38N2O3
Molecular Weight522.69 g/mol
Exact Mass522.29
IUPAC Name4-[4-benzyl-3-(3,3-dimethylbutanoyl)quinolin-6-yl]-N-(2-propoxyethyl)benzamide
SMILESCCCOCCNC(=O)c1ccc(-c2ccc3ncc(C(=O)CC(C)(C)C)c(Cc4ccccc4)c3c2)cc1
InChIInChI=1S/C34H38N2O3/c1-5-18-39-19-17-35-33(38)26-13-11-25(12-14-26)27-15-16-31-29(21-27)28(20-24-9-7-6-8-10-24)30(23-36-31)32(37)22-34(2,3)4/h6-16,21,23H,5,17-20,22H2,1-4H3,(H,35,38)
InChIKeyKSXFSJLAJWDUEC-UHFFFAOYSA-N
XLogP7.27
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.69
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3-acetyl-4-benzylquinolin-6-yl)-N-butylpyrazine-2-carboxamide
CID 158034486
N-[2-[2-(methylamino)ethoxy]ethyl]benzamide
CID 166579726
4-(4-benzyl-3-propanoylquinolin-6-yl)-N-butylpiperidine-1-carboxamide
CID 159412540
N-[3-(2-methoxyethoxy)propyl]-4-phenylbenzamide
CID 134029636
tert-butyl N-[2-[[4-(4-anilino-3-carbamoylquinolin-7-yl)benzoyl]amino]ethyl]carbamate
CID 149309124
4-benzyl-N-ethylbenzamide
CID 134120069
N-[2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111693476
4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-[2-(4-hydroxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-N-[2-(2-propoxyethoxy)ethyl]benzamide
CID 143583787
N-(2-propoxyethyl)-3-(pyrazol-1-ylmethyl)benzamide
CID 70772428
N-[2-(2-hexoxyethoxy)ethyl]-4-(methylaminomethyl)benzamide
CID 90338093
N-[2-(3-ethoxypropylamino)-2-oxoethyl]-4-quinolin-3-ylbenzamide
CID 134798872
1-amino-N-(2-butoxyethyl)isoquinoline-4-carboxamide
CID 106771455

Frequently Asked Questions

What is the IUPAC name of 4-[4-benzyl-3-(3,3-dimethylbutanoyl)quinolin-6-yl]-N-(2-propoxyethyl)benzamide?
The IUPAC name of 4-[4-benzyl-3-(3,3-dimethylbutanoyl)quinolin-6-yl]-N-(2-propoxyethyl)benzamide (CID 160671362) is 4-[4-benzyl-3-(3,3-dimethylbutanoyl)quinolin-6-yl]-N-(2-propoxyethyl)benzamide.
What is the SMILES notation for 4-[4-benzyl-3-(3,3-dimethylbutanoyl)quinolin-6-yl]-N-(2-propoxyethyl)benzamide?
The canonical SMILES for 4-[4-benzyl-3-(3,3-dimethylbutanoyl)quinolin-6-yl]-N-(2-propoxyethyl)benzamide is CCCOCCNC(=O)c1ccc(-c2ccc3ncc(C(=O)CC(C)(C)C)c(Cc4ccccc4)c3c2)cc1.
What is the InChIKey of 4-[4-benzyl-3-(3,3-dimethylbutanoyl)quinolin-6-yl]-N-(2-propoxyethyl)benzamide?
The InChIKey is KSXFSJLAJWDUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2O3/c1-5-18-39-19-17-35-33(38)26-13-11-25(12-14-26)27-15-16-31-29(21-27)28(20-24-9-7-6-8-10-24)30(23-36-31)32(37)22-34(2,3)4/h6-16,21,23H,5,17-20,22H2,1-4H3,(H,35,38).
What are the key properties of 4-[4-benzyl-3-(3,3-dimethylbutanoyl)quinolin-6-yl]-N-(2-propoxyethyl)benzamide?
4-[4-benzyl-3-(3,3-dimethylbutanoyl)quinolin-6-yl]-N-(2-propoxyethyl)benzamide has a molecular weight of 522.69 g/mol, XLogP of 7.27, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-benzyl-3-(3,3-dimethylbutanoyl)quinolin-6-yl]-N-(2-propoxyethyl)benzamide is sourced from PubChem (CID 160671362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).