2-morpholin-4-yl-5-[(4-phenylmethoxyphenyl)methylamino]benzoic acid

C25H26N2O4 — CID 4727902

IUPAC2-morpholin-4-yl-5-[(4-phenylmethoxyphenyl)methylamino]benzoic acid
SMILESO=C(O)c1cc(NCc2ccc(OCc3ccccc3)cc2)ccc1N1CCOCC1
InChIInChI=1S/C25H26N2O4/c28-25(29)23-16-21(8-11-24(23)27-12-14-30-15-13-27)26-17-19-6-9-22(10-7-19)31-18-20-4-2-1-3-5-20/h1-11,16,26H,12-15,17-18H2,(H,28,29)
InChIKeyNFVXUDBCBDZTDU-UHFFFAOYSA-N
MW418.49 g/mol
LogP4.41
Rot. Bonds8

About 2-morpholin-4-yl-5-[(4-phenylmethoxyphenyl)methylamino]benzoic acid

2-morpholin-4-yl-5-[(4-phenylmethoxyphenyl)methylamino]benzoic acid (PubChem CID 4727902) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is 2-morpholin-4-yl-5-[(4-phenylmethoxyphenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name2-morpholin-4-yl-5-[(4-phenylmethoxyphenyl)methylamino]benzoic acid
PubChem CID4727902
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Name2-morpholin-4-yl-5-[(4-phenylmethoxyphenyl)methylamino]benzoic acid
SMILESO=C(O)c1cc(NCc2ccc(OCc3ccccc3)cc2)ccc1N1CCOCC1
InChIInChI=1S/C25H26N2O4/c28-25(29)23-16-21(8-11-24(23)27-12-14-30-15-13-27)26-17-19-6-9-22(10-7-19)31-18-20-4-2-1-3-5-20/h1-11,16,26H,12-15,17-18H2,(H,28,29)
InChIKeyNFVXUDBCBDZTDU-UHFFFAOYSA-N
XLogP4.41
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-2-morpholin-4-ylbenzoic acid
CID 2985527
methyl 5-(benzylamino)-2-morpholin-4-ylbenzoate
CID 2032115
methyl 5-[(4-ethoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate
CID 4727987
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
5-(1,3-benzodioxol-5-ylmethylamino)-2-morpholin-4-ylbenzoic acid
CID 667343
N-[4-morpholin-4-yl-3-[(4-phenylmethoxyphenyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 157041395
5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylamino]-2-morpholin-4-ylbenzoic acid
CID 4727900
5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-morpholin-4-ylbenzoic acid
CID 4727933
methyl 5-[(4-fluorophenyl)methylamino]-2-morpholin-4-ylbenzoate
CID 2997066
5-[(4-methylphenyl)methylamino]-2-morpholin-4-ylbenzoate
CID 7325755
ethyl 5-[(4-methylphenyl)methylamino]-2-morpholin-4-ylbenzoate
CID 4728026

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-yl-5-[(4-phenylmethoxyphenyl)methylamino]benzoic acid?
The IUPAC name of 2-morpholin-4-yl-5-[(4-phenylmethoxyphenyl)methylamino]benzoic acid (CID 4727902) is 2-morpholin-4-yl-5-[(4-phenylmethoxyphenyl)methylamino]benzoic acid.
What is the SMILES notation for 2-morpholin-4-yl-5-[(4-phenylmethoxyphenyl)methylamino]benzoic acid?
The canonical SMILES for 2-morpholin-4-yl-5-[(4-phenylmethoxyphenyl)methylamino]benzoic acid is O=C(O)c1cc(NCc2ccc(OCc3ccccc3)cc2)ccc1N1CCOCC1.
What is the InChIKey of 2-morpholin-4-yl-5-[(4-phenylmethoxyphenyl)methylamino]benzoic acid?
The InChIKey is NFVXUDBCBDZTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4/c28-25(29)23-16-21(8-11-24(23)27-12-14-30-15-13-27)26-17-19-6-9-22(10-7-19)31-18-20-4-2-1-3-5-20/h1-11,16,26H,12-15,17-18H2,(H,28,29).
What are the key properties of 2-morpholin-4-yl-5-[(4-phenylmethoxyphenyl)methylamino]benzoic acid?
2-morpholin-4-yl-5-[(4-phenylmethoxyphenyl)methylamino]benzoic acid has a molecular weight of 418.49 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-yl-5-[(4-phenylmethoxyphenyl)methylamino]benzoic acid is sourced from PubChem (CID 4727902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).