3-[[3-(dimethylamino)phenyl]carbamoylamino]-2,2-dimethylpropanoic acid

C14H21N3O3 — CID 115428993

IUPAC3-[[3-(dimethylamino)phenyl]carbamoylamino]-2,2-dimethylpropanoic acid
SMILESCN(C)c1cccc(NC(=O)NCC(C)(C)C(=O)O)c1
InChIInChI=1S/C14H21N3O3/c1-14(2,12(18)19)9-15-13(20)16-10-6-5-7-11(8-10)17(3)4/h5-8H,9H2,1-4H3,(H,18,19)(H2,15,16,20)
InChIKeyUTEFADKAOITCAG-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.98
Rot. Bonds5

About 3-[[3-(dimethylamino)phenyl]carbamoylamino]-2,2-dimethylpropanoic acid

3-[[3-(dimethylamino)phenyl]carbamoylamino]-2,2-dimethylpropanoic acid (PubChem CID 115428993) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[[3-(dimethylamino)phenyl]carbamoylamino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[3-(dimethylamino)phenyl]carbamoylamino]-2,2-dimethylpropanoic acid
PubChem CID115428993
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name3-[[3-(dimethylamino)phenyl]carbamoylamino]-2,2-dimethylpropanoic acid
SMILESCN(C)c1cccc(NC(=O)NCC(C)(C)C(=O)O)c1
InChIInChI=1S/C14H21N3O3/c1-14(2,12(18)19)9-15-13(20)16-10-6-5-7-11(8-10)17(3)4/h5-8H,9H2,1-4H3,(H,18,19)(H2,15,16,20)
InChIKeyUTEFADKAOITCAG-UHFFFAOYSA-N
XLogP1.98
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-3-[(3-methylsulfanylphenyl)carbamoylamino]propanoic acid
CID 113308072
3-[(3-ethynylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 113308066
[3-(dimethylamino)phenyl]carbamic acid
CID 91129511
2-cyclopropyl-2-[[3-(dimethylamino)phenyl]carbamoylamino]propanoic acid
CID 115378476
1-[3-[ethyl(methyl)amino]phenyl]-3-(2-hydroxy-2-phenylpropyl)urea
CID 111335646
N-[3-[[3-(dimethylamino)phenyl]carbamoylamino]phenyl]acetamide
CID 108884172
1-[[3-(dimethylamino)phenyl]methyl]-3-phenylurea
CID 110472246
N-methyl-N-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]acetamide
CID 118788732
1-(1-adamantylmethyl)-3-[3-(dimethylamino)phenyl]urea
CID 108870422
1-[3-(dimethylamino)phenyl]-3-[(4-ethoxyphenoxy)methyl]urea
CID 108890825
3-[(3-acetamidobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 81367751
3-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]benzoic acid
CID 61192307

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(dimethylamino)phenyl]carbamoylamino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[3-(dimethylamino)phenyl]carbamoylamino]-2,2-dimethylpropanoic acid (CID 115428993) is 3-[[3-(dimethylamino)phenyl]carbamoylamino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[[3-(dimethylamino)phenyl]carbamoylamino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[3-(dimethylamino)phenyl]carbamoylamino]-2,2-dimethylpropanoic acid is CN(C)c1cccc(NC(=O)NCC(C)(C)C(=O)O)c1.
What is the InChIKey of 3-[[3-(dimethylamino)phenyl]carbamoylamino]-2,2-dimethylpropanoic acid?
The InChIKey is UTEFADKAOITCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-14(2,12(18)19)9-15-13(20)16-10-6-5-7-11(8-10)17(3)4/h5-8H,9H2,1-4H3,(H,18,19)(H2,15,16,20).
What are the key properties of 3-[[3-(dimethylamino)phenyl]carbamoylamino]-2,2-dimethylpropanoic acid?
3-[[3-(dimethylamino)phenyl]carbamoylamino]-2,2-dimethylpropanoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.98, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(dimethylamino)phenyl]carbamoylamino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 115428993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).