4-[2-(3-chloro-4,5-diethoxyphenyl)ethylamino]-4-oxobutanoic acid

C16H22ClNO5 — CID 20992240

IUPAC4-[2-(3-chloro-4,5-diethoxyphenyl)ethylamino]-4-oxobutanoic acid
SMILESCCOc1cc(CCNC(=O)CCC(=O)O)cc(Cl)c1OCC
InChIInChI=1S/C16H22ClNO5/c1-3-22-13-10-11(9-12(17)16(13)23-4-2)7-8-18-14(19)5-6-15(20)21/h9-10H,3-8H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyQVTMXRSBABCCSG-UHFFFAOYSA-N
MW343.81 g/mol
LogP2.66
Rot. Bonds10

About 4-[2-(3-chloro-4,5-diethoxyphenyl)ethylamino]-4-oxobutanoic acid

4-[2-(3-chloro-4,5-diethoxyphenyl)ethylamino]-4-oxobutanoic acid (PubChem CID 20992240) has the molecular formula C16H22ClNO5 and a molecular weight of 343.81 g/mol. Its IUPAC name is 4-[2-(3-chloro-4,5-diethoxyphenyl)ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-(3-chloro-4,5-diethoxyphenyl)ethylamino]-4-oxobutanoic acid
PubChem CID20992240
Molecular FormulaC16H22ClNO5
Molecular Weight343.81 g/mol
Exact Mass343.12
IUPAC Name4-[2-(3-chloro-4,5-diethoxyphenyl)ethylamino]-4-oxobutanoic acid
SMILESCCOc1cc(CCNC(=O)CCC(=O)O)cc(Cl)c1OCC
InChIInChI=1S/C16H22ClNO5/c1-3-22-13-10-11(9-12(17)16(13)23-4-2)7-8-18-14(19)5-6-15(20)21/h9-10H,3-8H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyQVTMXRSBABCCSG-UHFFFAOYSA-N
XLogP2.66
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(3-ethoxy-4-hydroxyphenyl)ethylamino]-4-oxobutanoic acid
CID 9151773
4-[2-(3-ethoxy-4-pentoxyphenyl)ethylamino]-4-oxobutanoic acid
CID 9151980
3-[3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxyphenyl]propanoic acid
CID 20990343
N-[2-[3-chloro-5-ethoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-2-cyanoacetamide
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N-[2-[3-chloro-5-ethoxy-4-(2-piperidin-1-ylethoxy)phenyl]ethyl]-2-cyanoacetamide
CID 20990077
2-[2-chloro-6-ethoxy-4-(ethylaminomethyl)phenoxy]acetic acid
CID 102535900
3-(4-chlorophenyl)-N-[2-(3,4-diethoxyphenyl)ethyl]propanamide
CID 16574764
3-amino-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propanamide
CID 119293697
3-(3-chloro-4,5-diethoxyphenyl)-1-piperazin-1-ylpropan-1-one
CID 83952625
3-amino-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propanamide;hydrochloride
CID 119293696
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-(methylamino)butanamide;hydrochloride
CID 119731406
3-(3-bromo-4,5-diethoxyphenyl)propanoic acid
CID 20987137

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-chloro-4,5-diethoxyphenyl)ethylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-(3-chloro-4,5-diethoxyphenyl)ethylamino]-4-oxobutanoic acid (CID 20992240) is 4-[2-(3-chloro-4,5-diethoxyphenyl)ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-(3-chloro-4,5-diethoxyphenyl)ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-(3-chloro-4,5-diethoxyphenyl)ethylamino]-4-oxobutanoic acid is CCOc1cc(CCNC(=O)CCC(=O)O)cc(Cl)c1OCC.
What is the InChIKey of 4-[2-(3-chloro-4,5-diethoxyphenyl)ethylamino]-4-oxobutanoic acid?
The InChIKey is QVTMXRSBABCCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO5/c1-3-22-13-10-11(9-12(17)16(13)23-4-2)7-8-18-14(19)5-6-15(20)21/h9-10H,3-8H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 4-[2-(3-chloro-4,5-diethoxyphenyl)ethylamino]-4-oxobutanoic acid?
4-[2-(3-chloro-4,5-diethoxyphenyl)ethylamino]-4-oxobutanoic acid has a molecular weight of 343.81 g/mol, XLogP of 2.66, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-chloro-4,5-diethoxyphenyl)ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 20992240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).