5-(1,3-benzodioxol-5-ylmethylamino)-2-morpholin-4-ylbenzoic acid

C19H20N2O5 — CID 667343

IUPAC5-(1,3-benzodioxol-5-ylmethylamino)-2-morpholin-4-ylbenzoic acid
SMILESO=C(O)c1cc(NCc2ccc3c(c2)OCO3)ccc1N1CCOCC1
InChIInChI=1S/C19H20N2O5/c22-19(23)15-10-14(2-3-16(15)21-5-7-24-8-6-21)20-11-13-1-4-17-18(9-13)26-12-25-17/h1-4,9-10,20H,5-8,11-12H2,(H,22,23)
InChIKeyCQFKRJZFDSRFJO-UHFFFAOYSA-N
MW356.38 g/mol
LogP2.56
Rot. Bonds5

About 5-(1,3-benzodioxol-5-ylmethylamino)-2-morpholin-4-ylbenzoic acid

5-(1,3-benzodioxol-5-ylmethylamino)-2-morpholin-4-ylbenzoic acid (PubChem CID 667343) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethylamino)-2-morpholin-4-ylbenzoic acid.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethylamino)-2-morpholin-4-ylbenzoic acid
PubChem CID667343
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name5-(1,3-benzodioxol-5-ylmethylamino)-2-morpholin-4-ylbenzoic acid
SMILESO=C(O)c1cc(NCc2ccc3c(c2)OCO3)ccc1N1CCOCC1
InChIInChI=1S/C19H20N2O5/c22-19(23)15-10-14(2-3-16(15)21-5-7-24-8-6-21)20-11-13-1-4-17-18(9-13)26-12-25-17/h1-4,9-10,20H,5-8,11-12H2,(H,22,23)
InChIKeyCQFKRJZFDSRFJO-UHFFFAOYSA-N
XLogP2.56
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-morpholin-4-ylaniline
CID 755929
2-morpholin-4-yl-5-[(4-phenylmethoxyphenyl)methylamino]benzoic acid
CID 4727902
5-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-2-morpholin-4-ylbenzoic acid
CID 2985527
methyl 5-(benzylamino)-2-morpholin-4-ylbenzoate
CID 2032115
5-[(4-methylphenyl)methylamino]-2-morpholin-4-ylbenzoate
CID 7325755
[4-(1,3-benzodioxol-5-ylmethylamino)-2-pyridinyl]-morpholin-4-ylmethanone
CID 109206408
5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-morpholin-4-ylbenzoic acid
CID 4727956
5-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-2-morpholin-4-ylbenzoic acid
CID 4727944
methyl 5-[(4-fluorophenyl)methylamino]-2-morpholin-4-ylbenzoate
CID 2997066
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-morpholin-4-ylphenyl)oxamide
CID 108508569
ethyl 5-[(4-methylphenyl)methylamino]-2-morpholin-4-ylbenzoate
CID 4728026
methyl 5-[(4-ethoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate
CID 4727987

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethylamino)-2-morpholin-4-ylbenzoic acid?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethylamino)-2-morpholin-4-ylbenzoic acid (CID 667343) is 5-(1,3-benzodioxol-5-ylmethylamino)-2-morpholin-4-ylbenzoic acid.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethylamino)-2-morpholin-4-ylbenzoic acid?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethylamino)-2-morpholin-4-ylbenzoic acid is O=C(O)c1cc(NCc2ccc3c(c2)OCO3)ccc1N1CCOCC1.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethylamino)-2-morpholin-4-ylbenzoic acid?
The InChIKey is CQFKRJZFDSRFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5/c22-19(23)15-10-14(2-3-16(15)21-5-7-24-8-6-21)20-11-13-1-4-17-18(9-13)26-12-25-17/h1-4,9-10,20H,5-8,11-12H2,(H,22,23).
What are the key properties of 5-(1,3-benzodioxol-5-ylmethylamino)-2-morpholin-4-ylbenzoic acid?
5-(1,3-benzodioxol-5-ylmethylamino)-2-morpholin-4-ylbenzoic acid has a molecular weight of 356.38 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethylamino)-2-morpholin-4-ylbenzoic acid is sourced from PubChem (CID 667343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).