methyl 5-[4-cyano-N-(3-methoxypropyl)anilino]-3-methyl-5-oxopentanoate

C18H24N2O4 — CID 86729727

IUPACmethyl 5-[4-cyano-N-(3-methoxypropyl)anilino]-3-methyl-5-oxopentanoate
SMILESCOCCCN(C(=O)CC(C)CC(=O)OC)c1ccc(C#N)cc1
InChIInChI=1S/C18H24N2O4/c1-14(12-18(22)24-3)11-17(21)20(9-4-10-23-2)16-7-5-15(13-19)6-8-16/h5-8,14H,4,9-12H2,1-3H3
InChIKeyXPFLNTHPCCRYDJ-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.52
Rot. Bonds9

About methyl 5-[4-cyano-N-(3-methoxypropyl)anilino]-3-methyl-5-oxopentanoate

methyl 5-[4-cyano-N-(3-methoxypropyl)anilino]-3-methyl-5-oxopentanoate (PubChem CID 86729727) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is methyl 5-[4-cyano-N-(3-methoxypropyl)anilino]-3-methyl-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[4-cyano-N-(3-methoxypropyl)anilino]-3-methyl-5-oxopentanoate
PubChem CID86729727
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Namemethyl 5-[4-cyano-N-(3-methoxypropyl)anilino]-3-methyl-5-oxopentanoate
SMILESCOCCCN(C(=O)CC(C)CC(=O)OC)c1ccc(C#N)cc1
InChIInChI=1S/C18H24N2O4/c1-14(12-18(22)24-3)11-17(21)20(9-4-10-23-2)16-7-5-15(13-19)6-8-16/h5-8,14H,4,9-12H2,1-3H3
InChIKeyXPFLNTHPCCRYDJ-UHFFFAOYSA-N
XLogP2.52
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-cyano-N-(3-methoxypropyl)anilino]-3-methyl-5-oxopentanoate?
The IUPAC name of methyl 5-[4-cyano-N-(3-methoxypropyl)anilino]-3-methyl-5-oxopentanoate (CID 86729727) is methyl 5-[4-cyano-N-(3-methoxypropyl)anilino]-3-methyl-5-oxopentanoate.
What is the SMILES notation for methyl 5-[4-cyano-N-(3-methoxypropyl)anilino]-3-methyl-5-oxopentanoate?
The canonical SMILES for methyl 5-[4-cyano-N-(3-methoxypropyl)anilino]-3-methyl-5-oxopentanoate is COCCCN(C(=O)CC(C)CC(=O)OC)c1ccc(C#N)cc1.
What is the InChIKey of methyl 5-[4-cyano-N-(3-methoxypropyl)anilino]-3-methyl-5-oxopentanoate?
The InChIKey is XPFLNTHPCCRYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-14(12-18(22)24-3)11-17(21)20(9-4-10-23-2)16-7-5-15(13-19)6-8-16/h5-8,14H,4,9-12H2,1-3H3.
What are the key properties of methyl 5-[4-cyano-N-(3-methoxypropyl)anilino]-3-methyl-5-oxopentanoate?
methyl 5-[4-cyano-N-(3-methoxypropyl)anilino]-3-methyl-5-oxopentanoate has a molecular weight of 332.40 g/mol, XLogP of 2.52, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-cyano-N-(3-methoxypropyl)anilino]-3-methyl-5-oxopentanoate is sourced from PubChem (CID 86729727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).