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

C15H23N3O3 — CID 115378583

IUPAC4-[[3-(dimethylamino)-4-methylphenyl]carbamoyl-methylamino]butanoic acid
SMILESCc1ccc(NC(=O)N(C)CCCC(=O)O)cc1N(C)C
InChIInChI=1S/C15H23N3O3/c1-11-7-8-12(10-13(11)17(2)3)16-15(21)18(4)9-5-6-14(19)20/h7-8,10H,5-6,9H2,1-4H3,(H,16,21)(H,19,20)
InChIKeyWAMJKXPLRQRSLC-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.39
Rot. Bonds6

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

4-[[3-(dimethylamino)-4-methylphenyl]carbamoyl-methylamino]butanoic acid (PubChem CID 115378583) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 4-[[3-(dimethylamino)-4-methylphenyl]carbamoyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[3-(dimethylamino)-4-methylphenyl]carbamoyl-methylamino]butanoic acid
PubChem CID115378583
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name4-[[3-(dimethylamino)-4-methylphenyl]carbamoyl-methylamino]butanoic acid
SMILESCc1ccc(NC(=O)N(C)CCCC(=O)O)cc1N(C)C
InChIInChI=1S/C15H23N3O3/c1-11-7-8-12(10-13(11)17(2)3)16-15(21)18(4)9-5-6-14(19)20/h7-8,10H,5-6,9H2,1-4H3,(H,16,21)(H,19,20)
InChIKeyWAMJKXPLRQRSLC-UHFFFAOYSA-N
XLogP2.39
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[3-(dimethylamino)-4-methylphenyl]carbamoyl-methylamino]propanoic acid
CID 115378615
2-[[3-(dimethylamino)-4-methylphenyl]carbamoyl-methylamino]acetic acid
CID 115378578
2-[[3-(dimethylamino)-4-methylphenyl]carbamoyl-propan-2-ylamino]acetic acid
CID 115378571
4-[[4-(cyanomethyl)phenyl]carbamoyl-methylamino]butanoic acid
CID 62301697
4-[methyl-[(3-methylsulfanylphenyl)carbamoyl]amino]butanoic acid
CID 43329736
3-[[3-(dimethylamino)-4-methylphenyl]sulfamoyl-methylamino]propanoic acid
CID 115376567
4-[(4-chloro-3-nitrophenyl)carbamoyl-methylamino]butanoic acid
CID 107812000
5-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]-2-methylbenzoic acid
CID 63653548
4-[(2-fluoro-5-methylphenyl)carbamoyl-methylamino]butanoic acid
CID 43329846
N-[3-(dimethylamino)-4-methylphenyl]-2,2-dimethylpropanamide
CID 115379519
3-[(2,5-dimethylphenyl)carbamoyl-methylamino]propanoic acid
CID 61200119
5-[[ethyl(methyl)carbamoyl]amino]-2-methylbenzoic acid
CID 63653015

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(dimethylamino)-4-methylphenyl]carbamoyl-methylamino]butanoic acid?
The IUPAC name of 4-[[3-(dimethylamino)-4-methylphenyl]carbamoyl-methylamino]butanoic acid (CID 115378583) is 4-[[3-(dimethylamino)-4-methylphenyl]carbamoyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[[3-(dimethylamino)-4-methylphenyl]carbamoyl-methylamino]butanoic acid?
The canonical SMILES for 4-[[3-(dimethylamino)-4-methylphenyl]carbamoyl-methylamino]butanoic acid is Cc1ccc(NC(=O)N(C)CCCC(=O)O)cc1N(C)C.
What is the InChIKey of 4-[[3-(dimethylamino)-4-methylphenyl]carbamoyl-methylamino]butanoic acid?
The InChIKey is WAMJKXPLRQRSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-11-7-8-12(10-13(11)17(2)3)16-15(21)18(4)9-5-6-14(19)20/h7-8,10H,5-6,9H2,1-4H3,(H,16,21)(H,19,20).
What are the key properties of 4-[[3-(dimethylamino)-4-methylphenyl]carbamoyl-methylamino]butanoic acid?
4-[[3-(dimethylamino)-4-methylphenyl]carbamoyl-methylamino]butanoic acid has a molecular weight of 293.37 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(dimethylamino)-4-methylphenyl]carbamoyl-methylamino]butanoic acid is sourced from PubChem (CID 115378583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).