N-[2-(4,8-dimethylquinolin-2-yl)-5-methylpyrazol-3-yl]-4-(4-ethylphenoxy)butanamide

C27H30N4O2 — CID 108769710

IUPACN-[2-(4,8-dimethylquinolin-2-yl)-5-methylpyrazol-3-yl]-4-(4-ethylphenoxy)butanamide
SMILESCCc1ccc(OCCCC(=O)Nc2cc(C)nn2-c2cc(C)c3cccc(C)c3n2)cc1
InChIInChI=1S/C27H30N4O2/c1-5-21-11-13-22(14-12-21)33-15-7-10-26(32)28-25-17-20(4)30-31(25)24-16-19(3)23-9-6-8-18(2)27(23)29-24/h6,8-9,11-14,16-17H,5,7,10,15H2,1-4H3,(H,28,32)
InChIKeyMDJPYIVLQKCJSZ-UHFFFAOYSA-N
MW442.56 g/mol
LogP5.71
Rot. Bonds8

About N-[2-(4,8-dimethylquinolin-2-yl)-5-methylpyrazol-3-yl]-4-(4-ethylphenoxy)butanamide

N-[2-(4,8-dimethylquinolin-2-yl)-5-methylpyrazol-3-yl]-4-(4-ethylphenoxy)butanamide (PubChem CID 108769710) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is N-[2-(4,8-dimethylquinolin-2-yl)-5-methylpyrazol-3-yl]-4-(4-ethylphenoxy)butanamide.

Molecular Properties

Compound NameN-[2-(4,8-dimethylquinolin-2-yl)-5-methylpyrazol-3-yl]-4-(4-ethylphenoxy)butanamide
PubChem CID108769710
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC NameN-[2-(4,8-dimethylquinolin-2-yl)-5-methylpyrazol-3-yl]-4-(4-ethylphenoxy)butanamide
SMILESCCc1ccc(OCCCC(=O)Nc2cc(C)nn2-c2cc(C)c3cccc(C)c3n2)cc1
InChIInChI=1S/C27H30N4O2/c1-5-21-11-13-22(14-12-21)33-15-7-10-26(32)28-25-17-20(4)30-31(25)24-16-19(3)23-9-6-8-18(2)27(23)29-24/h6,8-9,11-14,16-17H,5,7,10,15H2,1-4H3,(H,28,32)
InChIKeyMDJPYIVLQKCJSZ-UHFFFAOYSA-N
XLogP5.71
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.71
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

4-(4-chlorophenoxy)-N-[2-(8-methoxy-4-methylquinolin-2-yl)-5-methylpyrazol-3-yl]butanamide
CID 108769248
2-(4-chloro-3-methylphenoxy)-N-[2-(4,8-dimethylquinolin-2-yl)-5-methylpyrazol-3-yl]acetamide
CID 108769694
N-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]-3-(4-ethylphenoxy)propanamide
CID 108747339
methyl 4-[[2-(8-methoxy-4-methylquinolin-2-yl)-5-methylpyrazol-3-yl]amino]-4-oxobutanoate
CID 108747124
N-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]-4-(4-methoxyphenoxy)butanamide
CID 108769476
N-[2-(8-methoxy-4-methylquinolin-2-yl)-5-methylpyrazol-3-yl]-5-methylfuran-2-carboxamide
CID 108747115
4-(4-methoxyphenyl)-N-[5-methyl-2-(4-methylquinolin-2-yl)pyrazol-3-yl]-4-oxobutanamide
CID 108747214
N-[2-(8-methoxy-4-methylquinolin-2-yl)-5-methylpyrazol-3-yl]-2-(2-prop-2-enoxyphenoxy)acetamide
CID 108769239
N-(2,6-dimethylphenyl)-3-(4-ethylphenoxy)propanamide
CID 108795911
N-(2,6-diethylphenyl)-4-(4-ethylphenoxy)butanamide
CID 19174107
methyl N-[2-(8-methoxy-4-methylquinolin-2-yl)-5-methylpyrazol-3-yl]carbamate
CID 108747073
N-[2-(4,8-dimethylquinolin-2-yl)-5-methylpyrazol-3-yl]-2-(2-propan-2-ylphenoxy)propanamide
CID 108769696

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,8-dimethylquinolin-2-yl)-5-methylpyrazol-3-yl]-4-(4-ethylphenoxy)butanamide?
The IUPAC name of N-[2-(4,8-dimethylquinolin-2-yl)-5-methylpyrazol-3-yl]-4-(4-ethylphenoxy)butanamide (CID 108769710) is N-[2-(4,8-dimethylquinolin-2-yl)-5-methylpyrazol-3-yl]-4-(4-ethylphenoxy)butanamide.
What is the SMILES notation for N-[2-(4,8-dimethylquinolin-2-yl)-5-methylpyrazol-3-yl]-4-(4-ethylphenoxy)butanamide?
The canonical SMILES for N-[2-(4,8-dimethylquinolin-2-yl)-5-methylpyrazol-3-yl]-4-(4-ethylphenoxy)butanamide is CCc1ccc(OCCCC(=O)Nc2cc(C)nn2-c2cc(C)c3cccc(C)c3n2)cc1.
What is the InChIKey of N-[2-(4,8-dimethylquinolin-2-yl)-5-methylpyrazol-3-yl]-4-(4-ethylphenoxy)butanamide?
The InChIKey is MDJPYIVLQKCJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-5-21-11-13-22(14-12-21)33-15-7-10-26(32)28-25-17-20(4)30-31(25)24-16-19(3)23-9-6-8-18(2)27(23)29-24/h6,8-9,11-14,16-17H,5,7,10,15H2,1-4H3,(H,28,32).
What are the key properties of N-[2-(4,8-dimethylquinolin-2-yl)-5-methylpyrazol-3-yl]-4-(4-ethylphenoxy)butanamide?
N-[2-(4,8-dimethylquinolin-2-yl)-5-methylpyrazol-3-yl]-4-(4-ethylphenoxy)butanamide has a molecular weight of 442.56 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,8-dimethylquinolin-2-yl)-5-methylpyrazol-3-yl]-4-(4-ethylphenoxy)butanamide is sourced from PubChem (CID 108769710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).