[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(1S)-1-(3-chlorophenyl)ethyl]azanium

C17H18ClN2O3+ — CID 9330762

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(1S)-1-(3-chlorophenyl)ethyl]azanium
SMILESC[C@H]([NH2+]CC(=O)Nc1ccc2c(c1)OCO2)c1cccc(Cl)c1
InChIInChI=1S/C17H17ClN2O3/c1-11(12-3-2-4-13(18)7-12)19-9-17(21)20-14-5-6-15-16(8-14)23-10-22-15/h2-8,11,19H,9-10H2,1H3,(H,20,21)/p+1/t11-/m0/s1
InChIKeyFGFRFGKTOBXKHM-NSHDSACASA-O
MW333.80 g/mol
LogP2.33
Rot. Bonds5

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(1S)-1-(3-chlorophenyl)ethyl]azanium

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(1S)-1-(3-chlorophenyl)ethyl]azanium (PubChem CID 9330762) has the molecular formula C17H18ClN2O3+ and a molecular weight of 333.80 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(1S)-1-(3-chlorophenyl)ethyl]azanium.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(1S)-1-(3-chlorophenyl)ethyl]azanium
PubChem CID9330762
Molecular FormulaC17H18ClN2O3+
Molecular Weight333.80 g/mol
Exact Mass333.10
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(1S)-1-(3-chlorophenyl)ethyl]azanium
SMILESC[C@H]([NH2+]CC(=O)Nc1ccc2c(c1)OCO2)c1cccc(Cl)c1
InChIInChI=1S/C17H17ClN2O3/c1-11(12-3-2-4-13(18)7-12)19-9-17(21)20-14-5-6-15-16(8-14)23-10-22-15/h2-8,11,19H,9-10H2,1H3,(H,20,21)/p+1/t11-/m0/s1
InChIKeyFGFRFGKTOBXKHM-NSHDSACASA-O
XLogP2.33
TPSA64.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(4-chloroanilino)-2-oxoethyl]-[(1R)-1-(3-chlorophenyl)ethyl]azanium
CID 9331163
[(1R)-1-(3-chlorophenyl)ethyl]-[2-(naphthalen-2-ylamino)-2-oxoethyl]azanium
CID 9330926
[(1R)-1-(3-chlorophenyl)ethyl]-[2-(4-ethylanilino)-2-oxoethyl]azanium
CID 9330951
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium
CID 9397086
[(1S)-1-(3-chlorophenyl)ethyl]-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium
CID 8593369
[(1R)-1-(3-chlorophenyl)ethyl]-[2-(3-methoxyanilino)-2-oxoethyl]azanium
CID 9307738
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]acetamide
CID 40789522
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(3-chlorophenoxy)propanoate
CID 46793726
N-(1,3-benzodioxol-5-yl)-2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]acetamide
CID 18137507
[(1R)-1-(4-chlorophenyl)ethyl]-[2-(3-fluoroanilino)-2-oxoethyl]azanium
CID 9336359
[(1R)-1-(3-chlorophenyl)ethyl]-[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]azanium
CID 9307606
2-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 56923008

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(1S)-1-(3-chlorophenyl)ethyl]azanium?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(1S)-1-(3-chlorophenyl)ethyl]azanium (CID 9330762) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(1S)-1-(3-chlorophenyl)ethyl]azanium.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(1S)-1-(3-chlorophenyl)ethyl]azanium?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(1S)-1-(3-chlorophenyl)ethyl]azanium is C[C@H]([NH2+]CC(=O)Nc1ccc2c(c1)OCO2)c1cccc(Cl)c1.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(1S)-1-(3-chlorophenyl)ethyl]azanium?
The InChIKey is FGFRFGKTOBXKHM-NSHDSACASA-O. The full InChI is InChI=1S/C17H17ClN2O3/c1-11(12-3-2-4-13(18)7-12)19-9-17(21)20-14-5-6-15-16(8-14)23-10-22-15/h2-8,11,19H,9-10H2,1H3,(H,20,21)/p+1/t11-/m0/s1.
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(1S)-1-(3-chlorophenyl)ethyl]azanium?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(1S)-1-(3-chlorophenyl)ethyl]azanium has a molecular weight of 333.80 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(1S)-1-(3-chlorophenyl)ethyl]azanium is sourced from PubChem (CID 9330762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).