3-[4-carbamoyl-N-[2-(dimethylamino)ethyl]anilino]-2-methylpropanoic acid

C15H23N3O3 — CID 82319869

IUPAC3-[4-carbamoyl-N-[2-(dimethylamino)ethyl]anilino]-2-methylpropanoic acid
SMILESCC(CN(CCN(C)C)c1ccc(C(N)=O)cc1)C(=O)O
InChIInChI=1S/C15H23N3O3/c1-11(15(20)21)10-18(9-8-17(2)3)13-6-4-12(5-7-13)14(16)19/h4-7,11H,8-10H2,1-3H3,(H2,16,19)(H,20,21)
InChIKeyWRWGRYMZMCAINZ-UHFFFAOYSA-N
MW293.37 g/mol
LogP0.87
Rot. Bonds8

About 3-[4-carbamoyl-N-[2-(dimethylamino)ethyl]anilino]-2-methylpropanoic acid

3-[4-carbamoyl-N-[2-(dimethylamino)ethyl]anilino]-2-methylpropanoic acid (PubChem CID 82319869) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 3-[4-carbamoyl-N-[2-(dimethylamino)ethyl]anilino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-carbamoyl-N-[2-(dimethylamino)ethyl]anilino]-2-methylpropanoic acid
PubChem CID82319869
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name3-[4-carbamoyl-N-[2-(dimethylamino)ethyl]anilino]-2-methylpropanoic acid
SMILESCC(CN(CCN(C)C)c1ccc(C(N)=O)cc1)C(=O)O
InChIInChI=1S/C15H23N3O3/c1-11(15(20)21)10-18(9-8-17(2)3)13-6-4-12(5-7-13)14(16)19/h4-7,11H,8-10H2,1-3H3,(H2,16,19)(H,20,21)
InChIKeyWRWGRYMZMCAINZ-UHFFFAOYSA-N
XLogP0.87
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-carbamoylbenzoyl)-methylamino]-2-methylpropanoic acid
CID 55008504
3-(4-ethoxycarbonyl-N-propylanilino)-2-methylpropanoic acid
CID 82317833
3-(4-ethyl-N-propylanilino)-2-methylpropanoic acid
CID 82317884
3-(4-carbamoyl-2-fluoro-N-methylanilino)-2-methylpropanoic acid
CID 55007341
3-(N-butyl-4-ethylanilino)-2-methylpropanoic acid
CID 82318061
3-(2-bromo-4-carbamoyl-N-ethylanilino)-2-methylpropanoic acid
CID 82798469
4-[bis(propan-2-ylsulfanylmethyl)amino]benzamide
CID 169409429
3-[2-(dimethylamino)ethyl-(3-methyl-2-pyridinyl)amino]-2-methylpropanoic acid
CID 82319922
2-methyl-3-[N-propyl-4-(trifluoromethyl)anilino]propanoic acid
CID 82317921
3-(4-acetyl-N-prop-2-ynylanilino)-2-methylpropanoic acid
CID 82320292
3-(N-ethyl-4-propan-2-ylanilino)-2-methylpropanoic acid
CID 82318873
3-[4-(dimethylamino)-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid
CID 82319683

Frequently Asked Questions

What is the IUPAC name of 3-[4-carbamoyl-N-[2-(dimethylamino)ethyl]anilino]-2-methylpropanoic acid?
The IUPAC name of 3-[4-carbamoyl-N-[2-(dimethylamino)ethyl]anilino]-2-methylpropanoic acid (CID 82319869) is 3-[4-carbamoyl-N-[2-(dimethylamino)ethyl]anilino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-carbamoyl-N-[2-(dimethylamino)ethyl]anilino]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-carbamoyl-N-[2-(dimethylamino)ethyl]anilino]-2-methylpropanoic acid is CC(CN(CCN(C)C)c1ccc(C(N)=O)cc1)C(=O)O.
What is the InChIKey of 3-[4-carbamoyl-N-[2-(dimethylamino)ethyl]anilino]-2-methylpropanoic acid?
The InChIKey is WRWGRYMZMCAINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-11(15(20)21)10-18(9-8-17(2)3)13-6-4-12(5-7-13)14(16)19/h4-7,11H,8-10H2,1-3H3,(H2,16,19)(H,20,21).
What are the key properties of 3-[4-carbamoyl-N-[2-(dimethylamino)ethyl]anilino]-2-methylpropanoic acid?
3-[4-carbamoyl-N-[2-(dimethylamino)ethyl]anilino]-2-methylpropanoic acid has a molecular weight of 293.37 g/mol, XLogP of 0.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-carbamoyl-N-[2-(dimethylamino)ethyl]anilino]-2-methylpropanoic acid is sourced from PubChem (CID 82319869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).