ethyl 4-[3-(4-chlorophenoxy)propylamino]-4-oxo-2-propan-2-ylbutanoate

C18H26ClNO4 — CID 70110338

IUPACethyl 4-[3-(4-chlorophenoxy)propylamino]-4-oxo-2-propan-2-ylbutanoate
SMILESCCOC(=O)C(CC(=O)NCCCOc1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C18H26ClNO4/c1-4-23-18(22)16(13(2)3)12-17(21)20-10-5-11-24-15-8-6-14(19)7-9-15/h6-9,13,16H,4-5,10-12H2,1-3H3,(H,20,21)
InChIKeyRJZRGWYKBMDVJX-UHFFFAOYSA-N
MW355.86 g/mol
LogP3.45
Rot. Bonds10

About ethyl 4-[3-(4-chlorophenoxy)propylamino]-4-oxo-2-propan-2-ylbutanoate

ethyl 4-[3-(4-chlorophenoxy)propylamino]-4-oxo-2-propan-2-ylbutanoate (PubChem CID 70110338) has the molecular formula C18H26ClNO4 and a molecular weight of 355.86 g/mol. Its IUPAC name is ethyl 4-[3-(4-chlorophenoxy)propylamino]-4-oxo-2-propan-2-ylbutanoate.

Molecular Properties

Compound Nameethyl 4-[3-(4-chlorophenoxy)propylamino]-4-oxo-2-propan-2-ylbutanoate
PubChem CID70110338
Molecular FormulaC18H26ClNO4
Molecular Weight355.86 g/mol
Exact Mass355.16
IUPAC Nameethyl 4-[3-(4-chlorophenoxy)propylamino]-4-oxo-2-propan-2-ylbutanoate
SMILESCCOC(=O)C(CC(=O)NCCCOc1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C18H26ClNO4/c1-4-23-18(22)16(13(2)3)12-17(21)20-10-5-11-24-15-8-6-14(19)7-9-15/h6-9,13,16H,4-5,10-12H2,1-3H3,(H,20,21)
InChIKeyRJZRGWYKBMDVJX-UHFFFAOYSA-N
XLogP3.45
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.86
LogP ≤ 53.45
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

4-[3-(4-chlorophenoxy)propylamino]-4-oxo-2-propan-2-ylbutanoic acid
CID 18416233
4-(4-chlorophenoxy)-N-(3-propan-2-yloxypropyl)butanamide
CID 21367640
3-acetamido-3-(4-chlorophenyl)-N-(3-phenoxypropyl)propanamide
CID 51256293
4-amino-N-[2-(4-chlorophenoxy)ethyl]butanamide;hydrochloride
CID 119271547
diethyl 2-[3-(4-chlorophenoxy)propyl]propanedioate
CID 2232654
ethyl N-[2-[4-(4-chlorophenoxy)phenoxy]ethyl]carbamate
CID 19881385
(2S)-2-(carbamoylamino)-N-[2-(4-chlorophenoxy)ethyl]-3-methylbutanamide
CID 9297518
N-[2-(4-chlorophenoxy)ethyl]-4-phenoxybutanamide
CID 94868069
ethyl 2-[2-(4-chlorophenoxy)ethylcarbamoyloxy]acetate
CID 91288841
3-amino-N-[3-(4-methylphenoxy)propyl]-3-phenylpropanamide
CID 119950794
ethyl 4-[2-(4-chlorophenoxy)ethylcarbamoyl]piperazine-1-carboxylate
CID 112970922
4-chloro-N-[2-(4-chlorophenoxy)ethyl]butanamide
CID 82109522

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(4-chlorophenoxy)propylamino]-4-oxo-2-propan-2-ylbutanoate?
The IUPAC name of ethyl 4-[3-(4-chlorophenoxy)propylamino]-4-oxo-2-propan-2-ylbutanoate (CID 70110338) is ethyl 4-[3-(4-chlorophenoxy)propylamino]-4-oxo-2-propan-2-ylbutanoate.
What is the SMILES notation for ethyl 4-[3-(4-chlorophenoxy)propylamino]-4-oxo-2-propan-2-ylbutanoate?
The canonical SMILES for ethyl 4-[3-(4-chlorophenoxy)propylamino]-4-oxo-2-propan-2-ylbutanoate is CCOC(=O)C(CC(=O)NCCCOc1ccc(Cl)cc1)C(C)C.
What is the InChIKey of ethyl 4-[3-(4-chlorophenoxy)propylamino]-4-oxo-2-propan-2-ylbutanoate?
The InChIKey is RJZRGWYKBMDVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClNO4/c1-4-23-18(22)16(13(2)3)12-17(21)20-10-5-11-24-15-8-6-14(19)7-9-15/h6-9,13,16H,4-5,10-12H2,1-3H3,(H,20,21).
What are the key properties of ethyl 4-[3-(4-chlorophenoxy)propylamino]-4-oxo-2-propan-2-ylbutanoate?
ethyl 4-[3-(4-chlorophenoxy)propylamino]-4-oxo-2-propan-2-ylbutanoate has a molecular weight of 355.86 g/mol, XLogP of 3.45, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(4-chlorophenoxy)propylamino]-4-oxo-2-propan-2-ylbutanoate is sourced from PubChem (CID 70110338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).