2-(3-chlorophenyl)-2-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]acetic acid

C17H16ClNO5 — CID 166226917

IUPAC2-(3-chlorophenyl)-2-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]acetic acid
SMILESCOc1cc2c(cc1CNC(C(=O)O)c1cccc(Cl)c1)OCO2
InChIInChI=1S/C17H16ClNO5/c1-22-13-7-15-14(23-9-24-15)6-11(13)8-19-16(17(20)21)10-3-2-4-12(18)5-10/h2-7,16,19H,8-9H2,1H3,(H,20,21)
InChIKeyBQJVCGPSXFTZDV-UHFFFAOYSA-N
MW349.77 g/mol
LogP2.99
Rot. Bonds6

About 2-(3-chlorophenyl)-2-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]acetic acid

2-(3-chlorophenyl)-2-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]acetic acid (PubChem CID 166226917) has the molecular formula C17H16ClNO5 and a molecular weight of 349.77 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-2-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]acetic acid.

Molecular Properties

Compound Name2-(3-chlorophenyl)-2-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]acetic acid
PubChem CID166226917
Molecular FormulaC17H16ClNO5
Molecular Weight349.77 g/mol
Exact Mass349.07
IUPAC Name2-(3-chlorophenyl)-2-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]acetic acid
SMILESCOc1cc2c(cc1CNC(C(=O)O)c1cccc(Cl)c1)OCO2
InChIInChI=1S/C17H16ClNO5/c1-22-13-7-15-14(23-9-24-15)6-11(13)8-19-16(17(20)21)10-3-2-4-12(18)5-10/h2-7,16,19H,8-9H2,1H3,(H,20,21)
InChIKeyBQJVCGPSXFTZDV-UHFFFAOYSA-N
XLogP2.99
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.77
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(3-chlorophenyl)-2-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]-3-phenylpropanoic acid
CID 99796445
6-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]-1,3-benzodioxol-5-ol
CID 81363015
2-(3-chlorophenyl)-2-hydrazinylacetic acid
CID 82125968
N-[(3-chlorophenyl)-phenylmethyl]-2-(2-methoxyphenyl)acetamide
CID 55804403
2-(3-chlorophenyl)-2-[2-(dimethylamino)ethylamino]acetic acid
CID 54895368
2-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]-2-(3-methoxyphenyl)acetic acid
CID 167846317
2-(3-chlorophenyl)-2-(4-methoxyanilino)acetic acid
CID 60991192
(2R)-2-[(5-chloro-2-methoxyphenyl)methylamino]propanoic acid
CID 51690857
2-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)acetic acid
CID 62541216
2-(5-chloro-2-methoxyphenyl)-N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide
CID 9092722
4-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]cyclohexane-1-carboxylic acid
CID 120509635
methyl 2-(1,3-benzodioxol-5-ylmethylamino)-2-phenylacetate
CID 82344699

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-2-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]acetic acid?
The IUPAC name of 2-(3-chlorophenyl)-2-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]acetic acid (CID 166226917) is 2-(3-chlorophenyl)-2-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]acetic acid.
What is the SMILES notation for 2-(3-chlorophenyl)-2-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]acetic acid?
The canonical SMILES for 2-(3-chlorophenyl)-2-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]acetic acid is COc1cc2c(cc1CNC(C(=O)O)c1cccc(Cl)c1)OCO2.
What is the InChIKey of 2-(3-chlorophenyl)-2-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]acetic acid?
The InChIKey is BQJVCGPSXFTZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO5/c1-22-13-7-15-14(23-9-24-15)6-11(13)8-19-16(17(20)21)10-3-2-4-12(18)5-10/h2-7,16,19H,8-9H2,1H3,(H,20,21).
What are the key properties of 2-(3-chlorophenyl)-2-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]acetic acid?
2-(3-chlorophenyl)-2-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]acetic acid has a molecular weight of 349.77 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-2-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]acetic acid is sourced from PubChem (CID 166226917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).