4-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methylamino]-4-oxobutanoic acid

C18H28N2O5 — CID 20992977

IUPAC4-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methylamino]-4-oxobutanoic acid
SMILESCCN(CC)CCOc1ccc(CNC(=O)CCC(=O)O)cc1OC
InChIInChI=1S/C18H28N2O5/c1-4-20(5-2)10-11-25-15-7-6-14(12-16(15)24-3)13-19-17(21)8-9-18(22)23/h6-7,12H,4-5,8-11,13H2,1-3H3,(H,19,21)(H,22,23)
InChIKeyMPKGLBRQVFXAOE-UHFFFAOYSA-N
MW352.43 g/mol
LogP1.90
Rot. Bonds12

About 4-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methylamino]-4-oxobutanoic acid

4-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methylamino]-4-oxobutanoic acid (PubChem CID 20992977) has the molecular formula C18H28N2O5 and a molecular weight of 352.43 g/mol. Its IUPAC name is 4-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methylamino]-4-oxobutanoic acid
PubChem CID20992977
Molecular FormulaC18H28N2O5
Molecular Weight352.43 g/mol
Exact Mass352.20
IUPAC Name4-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methylamino]-4-oxobutanoic acid
SMILESCCN(CC)CCOc1ccc(CNC(=O)CCC(=O)O)cc1OC
InChIInChI=1S/C18H28N2O5/c1-4-20(5-2)10-11-25-15-7-6-14(12-16(15)24-3)13-19-17(21)8-9-18(22)23/h6-7,12H,4-5,8-11,13H2,1-3H3,(H,19,21)(H,22,23)
InChIKeyMPKGLBRQVFXAOE-UHFFFAOYSA-N
XLogP1.90
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 55931587
3-cyclohexyl-N-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]propanamide
CID 55930556
N-[3-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methylamino]-3-oxopropyl]thiophene-2-carboxamide
CID 55930691
N-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-4-(trifluoromethyl)benzamide
CID 55931191
2-amino-3-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]propanoic acid
CID 3897212
2,4-dichloro-N-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]benzamide
CID 55931317
N-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-4-methoxy-3-(methylsulfamoyl)benzamide
CID 55931330
N-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 55932224
2-bromo-N-[(4-butoxy-3-methoxyphenyl)methyl]acetamide
CID 112547109
4-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid
CID 20987225
4-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylamino]-4-oxobutanoic acid
CID 22680860
N-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-1-oxidopyridin-1-ium-2-carboxamide
CID 60547647

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methylamino]-4-oxobutanoic acid (CID 20992977) is 4-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methylamino]-4-oxobutanoic acid is CCN(CC)CCOc1ccc(CNC(=O)CCC(=O)O)cc1OC.
What is the InChIKey of 4-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methylamino]-4-oxobutanoic acid?
The InChIKey is MPKGLBRQVFXAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O5/c1-4-20(5-2)10-11-25-15-7-6-14(12-16(15)24-3)13-19-17(21)8-9-18(22)23/h6-7,12H,4-5,8-11,13H2,1-3H3,(H,19,21)(H,22,23).
What are the key properties of 4-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methylamino]-4-oxobutanoic acid?
4-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methylamino]-4-oxobutanoic acid has a molecular weight of 352.43 g/mol, XLogP of 1.90, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 20992977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).