3-[[2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride

C14H18ClN3O6 — CID 119911809

IUPAC3-[[2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
SMILESCN(CCC(=O)O)CC(=O)NC(=O)Nc1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C14H17N3O6.ClH/c1-17(5-4-13(19)20)7-12(18)16-14(21)15-9-2-3-10-11(6-9)23-8-22-10;/h2-3,6H,4-5,7-8H2,1H3,(H,19,20)(H2,15,16,18,21);1H
InChIKeyBCWNNXHIDCLUAO-UHFFFAOYSA-N
MW359.77 g/mol
LogP0.89
Rot. Bonds6

About 3-[[2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride

3-[[2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride (PubChem CID 119911809) has the molecular formula C14H18ClN3O6 and a molecular weight of 359.77 g/mol. Its IUPAC name is 3-[[2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[[2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
PubChem CID119911809
Molecular FormulaC14H18ClN3O6
Molecular Weight359.77 g/mol
Exact Mass359.09
IUPAC Name3-[[2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
SMILESCN(CCC(=O)O)CC(=O)NC(=O)Nc1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C14H17N3O6.ClH/c1-17(5-4-13(19)20)7-12(18)16-14(21)15-9-2-3-10-11(6-9)23-8-22-10;/h2-3,6H,4-5,7-8H2,1H3,(H,19,20)(H2,15,16,18,21);1H
InChIKeyBCWNNXHIDCLUAO-UHFFFAOYSA-N
XLogP0.89
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.77
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[2-(4-chlorophenoxy)ethyl-methylamino]acetamide
CID 24506838
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[(2,4-dichlorophenyl)methyl-methylamino]acetamide
CID 24681096
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[cycloheptyl(methyl)amino]acetamide
CID 18127481
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[methyl-[(4-methylphenyl)methyl]amino]acetamide
CID 27218401
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetamide
CID 18094312
2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 2594208
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(N-ethyl-3,4-difluoroanilino)acetamide
CID 55868228
2-[1,3-benzodioxol-5-ylcarbamoyl(propan-2-yl)amino]acetic acid
CID 61193838
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetamide
CID 34124823
N-(2-chlorophenyl)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl]-methylamino]acetamide
CID 4824789
N-(1,3-benzodioxol-5-ylcarbamoyl)benzamide
CID 35142870
2-[acetyl(methyl)amino]-N-(1,3-benzodioxol-5-yl)acetamide
CID 39087396

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride?
The IUPAC name of 3-[[2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride (CID 119911809) is 3-[[2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[[2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride?
The canonical SMILES for 3-[[2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride is CN(CCC(=O)O)CC(=O)NC(=O)Nc1ccc2c(c1)OCO2.Cl.
What is the InChIKey of 3-[[2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride?
The InChIKey is BCWNNXHIDCLUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O6.ClH/c1-17(5-4-13(19)20)7-12(18)16-14(21)15-9-2-3-10-11(6-9)23-8-22-10;/h2-3,6H,4-5,7-8H2,1H3,(H,19,20)(H2,15,16,18,21);1H.
What are the key properties of 3-[[2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride?
3-[[2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride has a molecular weight of 359.77 g/mol, XLogP of 0.89, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride is sourced from PubChem (CID 119911809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).