4-[[1,3-benzodioxol-5-ylmethyl(2-methoxyethyl)carbamoyl]amino]butanoic acid

C16H22N2O6 — CID 122023297

IUPAC4-[[1,3-benzodioxol-5-ylmethyl(2-methoxyethyl)carbamoyl]amino]butanoic acid
SMILESCOCCN(Cc1ccc2c(c1)OCO2)C(=O)NCCCC(=O)O
InChIInChI=1S/C16H22N2O6/c1-22-8-7-18(16(21)17-6-2-3-15(19)20)10-12-4-5-13-14(9-12)24-11-23-13/h4-5,9H,2-3,6-8,10-11H2,1H3,(H,17,21)(H,19,20)
InChIKeyDMQHDSFVXCOCPN-UHFFFAOYSA-N
MW338.36 g/mol
LogP1.44
Rot. Bonds9

About 4-[[1,3-benzodioxol-5-ylmethyl(2-methoxyethyl)carbamoyl]amino]butanoic acid

4-[[1,3-benzodioxol-5-ylmethyl(2-methoxyethyl)carbamoyl]amino]butanoic acid (PubChem CID 122023297) has the molecular formula C16H22N2O6 and a molecular weight of 338.36 g/mol. Its IUPAC name is 4-[[1,3-benzodioxol-5-ylmethyl(2-methoxyethyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[1,3-benzodioxol-5-ylmethyl(2-methoxyethyl)carbamoyl]amino]butanoic acid
PubChem CID122023297
Molecular FormulaC16H22N2O6
Molecular Weight338.36 g/mol
Exact Mass338.15
IUPAC Name4-[[1,3-benzodioxol-5-ylmethyl(2-methoxyethyl)carbamoyl]amino]butanoic acid
SMILESCOCCN(Cc1ccc2c(c1)OCO2)C(=O)NCCCC(=O)O
InChIInChI=1S/C16H22N2O6/c1-22-8-7-18(16(21)17-6-2-3-15(19)20)10-12-4-5-13-14(9-12)24-11-23-13/h4-5,9H,2-3,6-8,10-11H2,1H3,(H,17,21)(H,19,20)
InChIKeyDMQHDSFVXCOCPN-UHFFFAOYSA-N
XLogP1.44
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyethyl)-3-[(1R,2R)-2-methylcyclopropyl]urea
CID 96516517
3-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(furan-2-ylmethyl)-1-(2-methoxyethyl)urea
CID 87000370
trans-(1R,2R)-2-[1,3-benzodioxol-5-ylmethyl(2-methoxyethyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 125131926
5-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)-2-methylbenzamide;hydrochloride
CID 120632437
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(3-methoxypropyl)acetamide
CID 51200052
N-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropylmethylamino)-N-(2-methoxyethyl)acetamide
CID 119782947
1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(N-methylanilino)propyl]urea
CID 51290301
3-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-1-(2-methoxyethyl)thiourea
CID 7944636
3-(2-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)propanamide;hydrochloride
CID 120610684
N-(1,3-benzodioxol-5-ylmethyl)-2-[ethylcarbamoyl(2-methoxyethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3494368
1-benzyl-1-(2-methoxyethyl)-3-pentylurea
CID 86913997
3-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)-3-phenylpropanamide;hydrochloride
CID 119951448

Frequently Asked Questions

What is the IUPAC name of 4-[[1,3-benzodioxol-5-ylmethyl(2-methoxyethyl)carbamoyl]amino]butanoic acid?
The IUPAC name of 4-[[1,3-benzodioxol-5-ylmethyl(2-methoxyethyl)carbamoyl]amino]butanoic acid (CID 122023297) is 4-[[1,3-benzodioxol-5-ylmethyl(2-methoxyethyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[1,3-benzodioxol-5-ylmethyl(2-methoxyethyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for 4-[[1,3-benzodioxol-5-ylmethyl(2-methoxyethyl)carbamoyl]amino]butanoic acid is COCCN(Cc1ccc2c(c1)OCO2)C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[1,3-benzodioxol-5-ylmethyl(2-methoxyethyl)carbamoyl]amino]butanoic acid?
The InChIKey is DMQHDSFVXCOCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O6/c1-22-8-7-18(16(21)17-6-2-3-15(19)20)10-12-4-5-13-14(9-12)24-11-23-13/h4-5,9H,2-3,6-8,10-11H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 4-[[1,3-benzodioxol-5-ylmethyl(2-methoxyethyl)carbamoyl]amino]butanoic acid?
4-[[1,3-benzodioxol-5-ylmethyl(2-methoxyethyl)carbamoyl]amino]butanoic acid has a molecular weight of 338.36 g/mol, XLogP of 1.44, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1,3-benzodioxol-5-ylmethyl(2-methoxyethyl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 122023297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).