2-[[4-[(2,3-dimethyl-1-benzofuran-5-yl)carbamoyl]morpholin-2-yl]methyl-methylamino]acetic acid

C19H25N3O5 — CID 122090249

IUPAC2-[[4-[(2,3-dimethyl-1-benzofuran-5-yl)carbamoyl]morpholin-2-yl]methyl-methylamino]acetic acid
SMILESCc1oc2ccc(NC(=O)N3CCOC(CN(C)CC(=O)O)C3)cc2c1C
InChIInChI=1S/C19H25N3O5/c1-12-13(2)27-17-5-4-14(8-16(12)17)20-19(25)22-6-7-26-15(10-22)9-21(3)11-18(23)24/h4-5,8,15H,6-7,9-11H2,1-3H3,(H,20,25)(H,23,24)
InChIKeyMLEXVWHHZVQCJI-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.30
Rot. Bonds5

About 2-[[4-[(2,3-dimethyl-1-benzofuran-5-yl)carbamoyl]morpholin-2-yl]methyl-methylamino]acetic acid

2-[[4-[(2,3-dimethyl-1-benzofuran-5-yl)carbamoyl]morpholin-2-yl]methyl-methylamino]acetic acid (PubChem CID 122090249) has the molecular formula C19H25N3O5 and a molecular weight of 375.43 g/mol. Its IUPAC name is 2-[[4-[(2,3-dimethyl-1-benzofuran-5-yl)carbamoyl]morpholin-2-yl]methyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-[(2,3-dimethyl-1-benzofuran-5-yl)carbamoyl]morpholin-2-yl]methyl-methylamino]acetic acid
PubChem CID122090249
Molecular FormulaC19H25N3O5
Molecular Weight375.43 g/mol
Exact Mass375.18
IUPAC Name2-[[4-[(2,3-dimethyl-1-benzofuran-5-yl)carbamoyl]morpholin-2-yl]methyl-methylamino]acetic acid
SMILESCc1oc2ccc(NC(=O)N3CCOC(CN(C)CC(=O)O)C3)cc2c1C
InChIInChI=1S/C19H25N3O5/c1-12-13(2)27-17-5-4-14(8-16(12)17)20-19(25)22-6-7-26-15(10-22)9-21(3)11-18(23)24/h4-5,8,15H,6-7,9-11H2,1-3H3,(H,20,25)(H,23,24)
InChIKeyMLEXVWHHZVQCJI-UHFFFAOYSA-N
XLogP2.30
TPSA95.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2,3-dimethyl-1-benzofuran-5-yl)carbamoyl]morpholin-2-yl]methyl-methylamino]acetic acid?
The IUPAC name of 2-[[4-[(2,3-dimethyl-1-benzofuran-5-yl)carbamoyl]morpholin-2-yl]methyl-methylamino]acetic acid (CID 122090249) is 2-[[4-[(2,3-dimethyl-1-benzofuran-5-yl)carbamoyl]morpholin-2-yl]methyl-methylamino]acetic acid.
What is the SMILES notation for 2-[[4-[(2,3-dimethyl-1-benzofuran-5-yl)carbamoyl]morpholin-2-yl]methyl-methylamino]acetic acid?
The canonical SMILES for 2-[[4-[(2,3-dimethyl-1-benzofuran-5-yl)carbamoyl]morpholin-2-yl]methyl-methylamino]acetic acid is Cc1oc2ccc(NC(=O)N3CCOC(CN(C)CC(=O)O)C3)cc2c1C.
What is the InChIKey of 2-[[4-[(2,3-dimethyl-1-benzofuran-5-yl)carbamoyl]morpholin-2-yl]methyl-methylamino]acetic acid?
The InChIKey is MLEXVWHHZVQCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5/c1-12-13(2)27-17-5-4-14(8-16(12)17)20-19(25)22-6-7-26-15(10-22)9-21(3)11-18(23)24/h4-5,8,15H,6-7,9-11H2,1-3H3,(H,20,25)(H,23,24).
What are the key properties of 2-[[4-[(2,3-dimethyl-1-benzofuran-5-yl)carbamoyl]morpholin-2-yl]methyl-methylamino]acetic acid?
2-[[4-[(2,3-dimethyl-1-benzofuran-5-yl)carbamoyl]morpholin-2-yl]methyl-methylamino]acetic acid has a molecular weight of 375.43 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2,3-dimethyl-1-benzofuran-5-yl)carbamoyl]morpholin-2-yl]methyl-methylamino]acetic acid is sourced from PubChem (CID 122090249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).