2-[[3-[(6-ethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid

C19H27N3O6 — CID 122090721

IUPAC2-[[3-[(6-ethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid
SMILESCCOc1cc2c(cc1NC(=O)NC1CC(N(CC)CC(=O)O)C1)OCCO2
InChIInChI=1S/C19H27N3O6/c1-3-22(11-18(23)24)13-7-12(8-13)20-19(25)21-14-9-16-17(28-6-5-27-16)10-15(14)26-4-2/h9-10,12-13H,3-8,11H2,1-2H3,(H,23,24)(H2,20,21,25)
InChIKeyBLSDQLYDQVOBFG-UHFFFAOYSA-N
MW393.44 g/mol
LogP1.92
Rot. Bonds8

About 2-[[3-[(6-ethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid

2-[[3-[(6-ethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid (PubChem CID 122090721) has the molecular formula C19H27N3O6 and a molecular weight of 393.44 g/mol. Its IUPAC name is 2-[[3-[(6-ethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[(6-ethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid
PubChem CID122090721
Molecular FormulaC19H27N3O6
Molecular Weight393.44 g/mol
Exact Mass393.19
IUPAC Name2-[[3-[(6-ethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid
SMILESCCOc1cc2c(cc1NC(=O)NC1CC(N(CC)CC(=O)O)C1)OCCO2
InChIInChI=1S/C19H27N3O6/c1-3-22(11-18(23)24)13-7-12(8-13)20-19(25)21-14-9-16-17(28-6-5-27-16)10-15(14)26-4-2/h9-10,12-13H,3-8,11H2,1-2H3,(H,23,24)(H2,20,21,25)
InChIKeyBLSDQLYDQVOBFG-UHFFFAOYSA-N
XLogP1.92
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[3-[(6-ethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid with MolForge

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Related Compounds

2-[ethyl-[3-[(6-methyl-1,3-benzodioxol-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122089238
2-[ethyl-[3-[(4-methyl-2-propoxyphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122076851
2-[ethyl-[3-[[4-(2-methoxyethoxy)-2-methylphenyl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122076815
2-[ethyl-[3-[(2-methylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122073443
2-[ethyl-[3-[(2,3,5-trifluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122094164
2-[ethyl-[3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122084823
2-[[3-[[2,4-di(propan-2-yl)phenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122075668
2-[[3-[(2-chloro-4-methylphenyl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122073682
2-[[3-[[2-(difluoromethoxy)-4-fluorophenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122085730
2-[[3-[[4-chloro-2-(difluoromethoxy)phenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122089950
2-[[3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122073417
2-[ethyl-[3-[(3-methoxy-4-methoxycarbonylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122092361

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(6-ethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[3-[(6-ethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid (CID 122090721) is 2-[[3-[(6-ethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[3-[(6-ethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[3-[(6-ethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid is CCOc1cc2c(cc1NC(=O)NC1CC(N(CC)CC(=O)O)C1)OCCO2.
What is the InChIKey of 2-[[3-[(6-ethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid?
The InChIKey is BLSDQLYDQVOBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O6/c1-3-22(11-18(23)24)13-7-12(8-13)20-19(25)21-14-9-16-17(28-6-5-27-16)10-15(14)26-4-2/h9-10,12-13H,3-8,11H2,1-2H3,(H,23,24)(H2,20,21,25).
What are the key properties of 2-[[3-[(6-ethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid?
2-[[3-[(6-ethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid has a molecular weight of 393.44 g/mol, XLogP of 1.92, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(6-ethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid is sourced from PubChem (CID 122090721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).