3-[3-(dimethylamino)propylcarbamoyl-ethylamino]butanoic acid

C12H25N3O3 — CID 62827325

IUPAC3-[3-(dimethylamino)propylcarbamoyl-ethylamino]butanoic acid
SMILESCCN(C(=O)NCCCN(C)C)C(C)CC(=O)O
InChIInChI=1S/C12H25N3O3/c1-5-15(10(2)9-11(16)17)12(18)13-7-6-8-14(3)4/h10H,5-9H2,1-4H3,(H,13,18)(H,16,17)
InChIKeyBHQAXACDIBTDMD-UHFFFAOYSA-N
MW259.35 g/mol
LogP0.83
Rot. Bonds8

About 3-[3-(dimethylamino)propylcarbamoyl-ethylamino]butanoic acid

3-[3-(dimethylamino)propylcarbamoyl-ethylamino]butanoic acid (PubChem CID 62827325) has the molecular formula C12H25N3O3 and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propylcarbamoyl-ethylamino]butanoic acid.

Molecular Properties

Compound Name3-[3-(dimethylamino)propylcarbamoyl-ethylamino]butanoic acid
PubChem CID62827325
Molecular FormulaC12H25N3O3
Molecular Weight259.35 g/mol
Exact Mass259.19
IUPAC Name3-[3-(dimethylamino)propylcarbamoyl-ethylamino]butanoic acid
SMILESCCN(C(=O)NCCCN(C)C)C(C)CC(=O)O
InChIInChI=1S/C12H25N3O3/c1-5-15(10(2)9-11(16)17)12(18)13-7-6-8-14(3)4/h10H,5-9H2,1-4H3,(H,13,18)(H,16,17)
InChIKeyBHQAXACDIBTDMD-UHFFFAOYSA-N
XLogP0.83
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[ethyl(4,4,4-trifluorobutylcarbamoyl)amino]butanoic acid
CID 113327926
3-[2-ethoxyethylcarbamoyl(ethyl)amino]butanoic acid
CID 55122563
3-[ethyl-[2-(3-methylbutoxy)ethylcarbamoyl]amino]butanoic acid
CID 62828246
2-[3-(dimethylamino)propylcarbamoyl-methylamino]propanoic acid
CID 62637183
3-[ethyl(2-prop-2-enylsulfanylethylcarbamoyl)amino]butanoic acid
CID 106430357
3-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoyl-ethylamino]butanoic acid
CID 62825560
3-[3-(dimethylamino)propyl-methylamino]butanoic acid
CID 63693695
3-[ethyl-[2-(2-fluorophenyl)ethylcarbamoyl]amino]butanoic acid
CID 62827671
3-[ethyl-[2-hydroxyethyl(methyl)carbamoyl]amino]butanoic acid
CID 62826800
5-[[butan-2-yl(ethyl)carbamoyl]amino]-2-methylpentanoic acid
CID 104686221
3-[ethyl-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoyl]amino]butanoic acid
CID 106420546
3-(dimethylamino)propylcarbamic acid;hydrochloride
CID 87158282

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propylcarbamoyl-ethylamino]butanoic acid?
The IUPAC name of 3-[3-(dimethylamino)propylcarbamoyl-ethylamino]butanoic acid (CID 62827325) is 3-[3-(dimethylamino)propylcarbamoyl-ethylamino]butanoic acid.
What is the SMILES notation for 3-[3-(dimethylamino)propylcarbamoyl-ethylamino]butanoic acid?
The canonical SMILES for 3-[3-(dimethylamino)propylcarbamoyl-ethylamino]butanoic acid is CCN(C(=O)NCCCN(C)C)C(C)CC(=O)O.
What is the InChIKey of 3-[3-(dimethylamino)propylcarbamoyl-ethylamino]butanoic acid?
The InChIKey is BHQAXACDIBTDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O3/c1-5-15(10(2)9-11(16)17)12(18)13-7-6-8-14(3)4/h10H,5-9H2,1-4H3,(H,13,18)(H,16,17).
What are the key properties of 3-[3-(dimethylamino)propylcarbamoyl-ethylamino]butanoic acid?
3-[3-(dimethylamino)propylcarbamoyl-ethylamino]butanoic acid has a molecular weight of 259.35 g/mol, XLogP of 0.83, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propylcarbamoyl-ethylamino]butanoic acid is sourced from PubChem (CID 62827325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).