ethyl 4-[2-(2-chlorophenoxy)propanoylamino]butanoate

C15H20ClNO4 — CID 60739618

IUPACethyl 4-[2-(2-chlorophenoxy)propanoylamino]butanoate
SMILESCCOC(=O)CCCNC(=O)C(C)Oc1ccccc1Cl
InChIInChI=1S/C15H20ClNO4/c1-3-20-14(18)9-6-10-17-15(19)11(2)21-13-8-5-4-7-12(13)16/h4-5,7-8,11H,3,6,9-10H2,1-2H3,(H,17,19)
InChIKeyITWNTXGRBZRQQA-UHFFFAOYSA-N
MW313.78 g/mol
LogP2.57
Rot. Bonds8

About ethyl 4-[2-(2-chlorophenoxy)propanoylamino]butanoate

ethyl 4-[2-(2-chlorophenoxy)propanoylamino]butanoate (PubChem CID 60739618) has the molecular formula C15H20ClNO4 and a molecular weight of 313.78 g/mol. Its IUPAC name is ethyl 4-[2-(2-chlorophenoxy)propanoylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-[2-(2-chlorophenoxy)propanoylamino]butanoate
PubChem CID60739618
Molecular FormulaC15H20ClNO4
Molecular Weight313.78 g/mol
Exact Mass313.11
IUPAC Nameethyl 4-[2-(2-chlorophenoxy)propanoylamino]butanoate
SMILESCCOC(=O)CCCNC(=O)C(C)Oc1ccccc1Cl
InChIInChI=1S/C15H20ClNO4/c1-3-20-14(18)9-6-10-17-15(19)11(2)21-13-8-5-4-7-12(13)16/h4-5,7-8,11H,3,6,9-10H2,1-2H3,(H,17,19)
InChIKeyITWNTXGRBZRQQA-UHFFFAOYSA-N
XLogP2.57
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 52.57
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

methyl 3-[2-(2-chlorophenoxy)propanoylamino]propanoate
CID 60739964
2-(2-chlorophenoxy)-N-[3-(methylamino)propyl]propanamide;hydrochloride
CID 119431400
(2S)-2-(2-chlorophenoxy)-N-(3-methoxypropyl)propanamide
CID 42561381
ethyl 2-[2-(2-chlorophenoxy)propanoylamino]propanoate
CID 47393625
2-(2-chlorophenoxy)-N-[2-(ethylamino)ethyl]propanamide;hydrochloride
CID 119506587
2-(2-chlorophenoxy)-N-[(2S)-2-hydroxypropyl]propanamide
CID 83030471
2-(2-chlorophenoxy)-N-(2-hydroxy-2-methylbutyl)propanamide
CID 65114505
2-(2-chlorophenoxy)-N-(3-hydroxy-4-methylpentyl)propanamide
CID 111460590
2-(2-chlorophenoxy)-N-(2-chloroprop-2-enyl)propanamide
CID 115636700
(2R)-2-(2-chlorophenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
CID 94040489
2-[2-(aminomethyl)-3-chlorophenoxy]-N-butylpropanamide
CID 114318420
2-(2-chlorophenoxy)-N-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide
CID 43058809

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2-chlorophenoxy)propanoylamino]butanoate?
The IUPAC name of ethyl 4-[2-(2-chlorophenoxy)propanoylamino]butanoate (CID 60739618) is ethyl 4-[2-(2-chlorophenoxy)propanoylamino]butanoate.
What is the SMILES notation for ethyl 4-[2-(2-chlorophenoxy)propanoylamino]butanoate?
The canonical SMILES for ethyl 4-[2-(2-chlorophenoxy)propanoylamino]butanoate is CCOC(=O)CCCNC(=O)C(C)Oc1ccccc1Cl.
What is the InChIKey of ethyl 4-[2-(2-chlorophenoxy)propanoylamino]butanoate?
The InChIKey is ITWNTXGRBZRQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO4/c1-3-20-14(18)9-6-10-17-15(19)11(2)21-13-8-5-4-7-12(13)16/h4-5,7-8,11H,3,6,9-10H2,1-2H3,(H,17,19).
What are the key properties of ethyl 4-[2-(2-chlorophenoxy)propanoylamino]butanoate?
ethyl 4-[2-(2-chlorophenoxy)propanoylamino]butanoate has a molecular weight of 313.78 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2-chlorophenoxy)propanoylamino]butanoate is sourced from PubChem (CID 60739618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).