4-[4-[2-(dimethylcarbamoylamino)ethyl]anilino]-4-oxobutanoic acid

C15H21N3O4 — CID 166249706

IUPAC4-[4-[2-(dimethylcarbamoylamino)ethyl]anilino]-4-oxobutanoic acid
SMILESCN(C)C(=O)NCCc1ccc(NC(=O)CCC(=O)O)cc1
InChIInChI=1S/C15H21N3O4/c1-18(2)15(22)16-10-9-11-3-5-12(6-4-11)17-13(19)7-8-14(20)21/h3-6H,7-10H2,1-2H3,(H,16,22)(H,17,19)(H,20,21)
InChIKeyXPRWGXJNEFBCRO-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.30
Rot. Bonds7

About 4-[4-[2-(dimethylcarbamoylamino)ethyl]anilino]-4-oxobutanoic acid

4-[4-[2-(dimethylcarbamoylamino)ethyl]anilino]-4-oxobutanoic acid (PubChem CID 166249706) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is 4-[4-[2-(dimethylcarbamoylamino)ethyl]anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[2-(dimethylcarbamoylamino)ethyl]anilino]-4-oxobutanoic acid
PubChem CID166249706
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Name4-[4-[2-(dimethylcarbamoylamino)ethyl]anilino]-4-oxobutanoic acid
SMILESCN(C)C(=O)NCCc1ccc(NC(=O)CCC(=O)O)cc1
InChIInChI=1S/C15H21N3O4/c1-18(2)15(22)16-10-9-11-3-5-12(6-4-11)17-13(19)7-8-14(20)21/h3-6H,7-10H2,1-2H3,(H,16,22)(H,17,19)(H,20,21)
InChIKeyXPRWGXJNEFBCRO-UHFFFAOYSA-N
XLogP1.30
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-adamantyl)-N-[4-[2-(dimethylcarbamoylamino)ethyl]phenyl]acetamide
CID 166321688
4-[4-[(dimethylamino)methyl]anilino]-4-oxobutanoic acid
CID 54868215
4-oxo-4-[2-(4-propylphenyl)ethylamino]butanoic acid
CID 115163721
N-[2-(dimethylcarbamoylamino)ethyl]-3-(4-methylphenyl)propanamide
CID 108574246
1,1-dimethyl-3-[2-(2-phenylethylamino)ethyl]urea
CID 83116955
3-[2-(4-ethylphenyl)ethylcarbamoyl-methylamino]propanoic acid
CID 122002816
N-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]-3-phenylpropanamide
CID 42643106
4-[4-[4-(3-carboxypropanoylamino)phenyl]anilino]-4-oxobutanoic acid
CID 18877617
4-[4-(diethylamino)anilino]-4-oxobutanoic acid
CID 722023
4-[2-[4-(4-methoxyphenoxy)phenyl]ethylamino]-4-oxobutanoic acid
CID 20991677
4-(4-tert-butylanilino)-4-oxobutanoic acid
CID 670635
4-(4-bromoanilino)-4-oxobutanoic acid
CID 2828913

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(dimethylcarbamoylamino)ethyl]anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[2-(dimethylcarbamoylamino)ethyl]anilino]-4-oxobutanoic acid (CID 166249706) is 4-[4-[2-(dimethylcarbamoylamino)ethyl]anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[2-(dimethylcarbamoylamino)ethyl]anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[2-(dimethylcarbamoylamino)ethyl]anilino]-4-oxobutanoic acid is CN(C)C(=O)NCCc1ccc(NC(=O)CCC(=O)O)cc1.
What is the InChIKey of 4-[4-[2-(dimethylcarbamoylamino)ethyl]anilino]-4-oxobutanoic acid?
The InChIKey is XPRWGXJNEFBCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-18(2)15(22)16-10-9-11-3-5-12(6-4-11)17-13(19)7-8-14(20)21/h3-6H,7-10H2,1-2H3,(H,16,22)(H,17,19)(H,20,21).
What are the key properties of 4-[4-[2-(dimethylcarbamoylamino)ethyl]anilino]-4-oxobutanoic acid?
4-[4-[2-(dimethylcarbamoylamino)ethyl]anilino]-4-oxobutanoic acid has a molecular weight of 307.35 g/mol, XLogP of 1.30, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(dimethylcarbamoylamino)ethyl]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 166249706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).