4-[4-[(dimethylamino)methyl]anilino]-4-oxobutanoic acid

C13H18N2O3 — CID 54868215

IUPAC4-[4-[(dimethylamino)methyl]anilino]-4-oxobutanoic acid
SMILESCN(C)Cc1ccc(NC(=O)CCC(=O)O)cc1
InChIInChI=1S/C13H18N2O3/c1-15(2)9-10-3-5-11(6-4-10)14-12(16)7-8-13(17)18/h3-6H,7-9H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyPDYIQKWQAPOVON-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.55
Rot. Bonds6

About 4-[4-[(dimethylamino)methyl]anilino]-4-oxobutanoic acid

4-[4-[(dimethylamino)methyl]anilino]-4-oxobutanoic acid (PubChem CID 54868215) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 4-[4-[(dimethylamino)methyl]anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[(dimethylamino)methyl]anilino]-4-oxobutanoic acid
PubChem CID54868215
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name4-[4-[(dimethylamino)methyl]anilino]-4-oxobutanoic acid
SMILESCN(C)Cc1ccc(NC(=O)CCC(=O)O)cc1
InChIInChI=1S/C13H18N2O3/c1-15(2)9-10-3-5-11(6-4-10)14-12(16)7-8-13(17)18/h3-6H,7-9H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyPDYIQKWQAPOVON-UHFFFAOYSA-N
XLogP1.55
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[(dimethylamino)methyl]phenyl]-3-(ethylamino)propanamide
CID 62833947
4-[4-[4-(3-carboxypropanoylamino)phenyl]anilino]-4-oxobutanoic acid
CID 18877617
4-[4-[2-(dimethylcarbamoylamino)ethyl]anilino]-4-oxobutanoic acid
CID 166249706
4-[4-(diethylamino)anilino]-4-oxobutanoic acid
CID 722023
4-(4-tert-butylanilino)-4-oxobutanoic acid
CID 670635
4-(4-bromoanilino)-4-oxobutanoic acid
CID 2828913
2-amino-N-[2-[4-[(dimethylamino)methyl]anilino]-2-oxoethyl]acetamide
CID 54928469
3-(dimethylamino)-N-[4-[[4-[3-(dimethylamino)propanoylamino]phenyl]methyl]phenyl]propanamide
CID 139956232
2-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 54868227
4-(4-anilinoanilino)-4-oxobutanoic acid
CID 3582838
4-[4-[(dimethylamino)methyl]phenyl]butanoic acid
CID 117316229
N-(4-acetamidophenyl)-3-[benzyl(methyl)amino]propanamide
CID 109020641

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(dimethylamino)methyl]anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[(dimethylamino)methyl]anilino]-4-oxobutanoic acid (CID 54868215) is 4-[4-[(dimethylamino)methyl]anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[(dimethylamino)methyl]anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[(dimethylamino)methyl]anilino]-4-oxobutanoic acid is CN(C)Cc1ccc(NC(=O)CCC(=O)O)cc1.
What is the InChIKey of 4-[4-[(dimethylamino)methyl]anilino]-4-oxobutanoic acid?
The InChIKey is PDYIQKWQAPOVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-15(2)9-10-3-5-11(6-4-10)14-12(16)7-8-13(17)18/h3-6H,7-9H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 4-[4-[(dimethylamino)methyl]anilino]-4-oxobutanoic acid?
4-[4-[(dimethylamino)methyl]anilino]-4-oxobutanoic acid has a molecular weight of 250.30 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(dimethylamino)methyl]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 54868215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).