4-methylpentyl 5-(2-methoxyanilino)-5-oxopentanoate

C18H27NO4 — CID 91711821

IUPAC4-methylpentyl 5-(2-methoxyanilino)-5-oxopentanoate
SMILESCOc1ccccc1NC(=O)CCCC(=O)OCCCC(C)C
InChIInChI=1S/C18H27NO4/c1-14(2)8-7-13-23-18(21)12-6-11-17(20)19-15-9-4-5-10-16(15)22-3/h4-5,9-10,14H,6-8,11-13H2,1-3H3,(H,19,20)
InChIKeyQMDFDMXDUSAXJK-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.78
Rot. Bonds10

About 4-methylpentyl 5-(2-methoxyanilino)-5-oxopentanoate

4-methylpentyl 5-(2-methoxyanilino)-5-oxopentanoate (PubChem CID 91711821) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is 4-methylpentyl 5-(2-methoxyanilino)-5-oxopentanoate.

Molecular Properties

Compound Name4-methylpentyl 5-(2-methoxyanilino)-5-oxopentanoate
PubChem CID91711821
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name4-methylpentyl 5-(2-methoxyanilino)-5-oxopentanoate
SMILESCOc1ccccc1NC(=O)CCCC(=O)OCCCC(C)C
InChIInChI=1S/C18H27NO4/c1-14(2)8-7-13-23-18(21)12-6-11-17(20)19-15-9-4-5-10-16(15)22-3/h4-5,9-10,14H,6-8,11-13H2,1-3H3,(H,19,20)
InChIKeyQMDFDMXDUSAXJK-UHFFFAOYSA-N
XLogP3.78
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-methylpentyl 5-(2-methoxyanilino)-5-oxopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-O-(2-fluorophenyl) 1-O-(4-methylpentyl) pentanedioate
CID 91706802
7-amino-N-(2-methoxyphenyl)heptanamide;hydrochloride
CID 119670519
N-(2-methoxyphenyl)-3-(methylamino)propanamide
CID 54773589
N,N'-bis[2-(2-methylpropoxy)phenyl]hexanediamide
CID 17074524
N-(2-methoxyphenyl)-4-(3-methylphenoxy)butanamide
CID 19173646
pentyl 5-(5-chloro-2-methoxyanilino)-5-oxopentanoate
CID 91722639
1-O-methyl 6-O-(4-methylpentyl) hexanedioate
CID 91718008
5-[(2-methoxyphenyl)carbamoylamino]-5-oxopentanoic acid
CID 28931546
nonyl 5-(5-chloro-2-methoxyanilino)-5-oxopentanoate
CID 91722643
2-methoxy-N-(4-methylpentyl)aniline
CID 83156470
N-(2-methoxyphenyl)-2-(2-methylpropylamino)acetamide
CID 9322485
N,N'-bis[2-(2-methylpropoxy)phenyl]nonanediamide
CID 17074526

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 5-(2-methoxyanilino)-5-oxopentanoate?
The IUPAC name of 4-methylpentyl 5-(2-methoxyanilino)-5-oxopentanoate (CID 91711821) is 4-methylpentyl 5-(2-methoxyanilino)-5-oxopentanoate.
What is the SMILES notation for 4-methylpentyl 5-(2-methoxyanilino)-5-oxopentanoate?
The canonical SMILES for 4-methylpentyl 5-(2-methoxyanilino)-5-oxopentanoate is COc1ccccc1NC(=O)CCCC(=O)OCCCC(C)C.
What is the InChIKey of 4-methylpentyl 5-(2-methoxyanilino)-5-oxopentanoate?
The InChIKey is QMDFDMXDUSAXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-14(2)8-7-13-23-18(21)12-6-11-17(20)19-15-9-4-5-10-16(15)22-3/h4-5,9-10,14H,6-8,11-13H2,1-3H3,(H,19,20).
What are the key properties of 4-methylpentyl 5-(2-methoxyanilino)-5-oxopentanoate?
4-methylpentyl 5-(2-methoxyanilino)-5-oxopentanoate has a molecular weight of 321.42 g/mol, XLogP of 3.78, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 5-(2-methoxyanilino)-5-oxopentanoate is sourced from PubChem (CID 91711821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).