3-[[3-(dimethylamino)-4-methylphenyl]carbamoyl-methylamino]propanoic acid

C14H21N3O3 — CID 115378615

IUPAC3-[[3-(dimethylamino)-4-methylphenyl]carbamoyl-methylamino]propanoic acid
SMILESCc1ccc(NC(=O)N(C)CCC(=O)O)cc1N(C)C
InChIInChI=1S/C14H21N3O3/c1-10-5-6-11(9-12(10)16(2)3)15-14(20)17(4)8-7-13(18)19/h5-6,9H,7-8H2,1-4H3,(H,15,20)(H,18,19)
InChIKeyJGEGSPXCRPUOEQ-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.00
Rot. Bonds5

About 3-[[3-(dimethylamino)-4-methylphenyl]carbamoyl-methylamino]propanoic acid

3-[[3-(dimethylamino)-4-methylphenyl]carbamoyl-methylamino]propanoic acid (PubChem CID 115378615) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[[3-(dimethylamino)-4-methylphenyl]carbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[3-(dimethylamino)-4-methylphenyl]carbamoyl-methylamino]propanoic acid
PubChem CID115378615
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name3-[[3-(dimethylamino)-4-methylphenyl]carbamoyl-methylamino]propanoic acid
SMILESCc1ccc(NC(=O)N(C)CCC(=O)O)cc1N(C)C
InChIInChI=1S/C14H21N3O3/c1-10-5-6-11(9-12(10)16(2)3)15-14(20)17(4)8-7-13(18)19/h5-6,9H,7-8H2,1-4H3,(H,15,20)(H,18,19)
InChIKeyJGEGSPXCRPUOEQ-UHFFFAOYSA-N
XLogP2.00
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[3-(dimethylamino)-4-methylphenyl]carbamoyl-methylamino]butanoic acid
CID 115378583
2-[[3-(dimethylamino)-4-methylphenyl]carbamoyl-methylamino]acetic acid
CID 115378578
2-[[3-(dimethylamino)-4-methylphenyl]carbamoyl-propan-2-ylamino]acetic acid
CID 115378571
5-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]-2-methylbenzoic acid
CID 63653548
3-[[3-(dimethylamino)-4-methylphenyl]sulfamoyl-methylamino]propanoic acid
CID 115376567
3-[(2,5-dimethylphenyl)carbamoyl-methylamino]propanoic acid
CID 61200119
3-[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(methyl)amino]propanoic acid
CID 61185392
3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)carbamoyl-methylamino]propanoic acid
CID 122077929
N-[3-(dimethylamino)-4-methylphenyl]-2,2-dimethylpropanamide
CID 115379519
3-[(3,5-difluorophenyl)carbamoyl-methylamino]propanoic acid
CID 61189569
5-[[ethyl(methyl)carbamoyl]amino]-2-methylbenzoic acid
CID 63653015
3-[methyl-[[3-(methylaminomethyl)phenyl]carbamoyl]amino]propanoic acid
CID 55134853

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(dimethylamino)-4-methylphenyl]carbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[[3-(dimethylamino)-4-methylphenyl]carbamoyl-methylamino]propanoic acid (CID 115378615) is 3-[[3-(dimethylamino)-4-methylphenyl]carbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[[3-(dimethylamino)-4-methylphenyl]carbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[[3-(dimethylamino)-4-methylphenyl]carbamoyl-methylamino]propanoic acid is Cc1ccc(NC(=O)N(C)CCC(=O)O)cc1N(C)C.
What is the InChIKey of 3-[[3-(dimethylamino)-4-methylphenyl]carbamoyl-methylamino]propanoic acid?
The InChIKey is JGEGSPXCRPUOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-10-5-6-11(9-12(10)16(2)3)15-14(20)17(4)8-7-13(18)19/h5-6,9H,7-8H2,1-4H3,(H,15,20)(H,18,19).
What are the key properties of 3-[[3-(dimethylamino)-4-methylphenyl]carbamoyl-methylamino]propanoic acid?
3-[[3-(dimethylamino)-4-methylphenyl]carbamoyl-methylamino]propanoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(dimethylamino)-4-methylphenyl]carbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 115378615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).