3-[[2-[(1-naphthalen-1-ylethylamino)methyl]-5-oxomorpholin-4-yl]methyl]benzoic acid

C25H26N2O4 — CID 72680316

IUPAC3-[[2-[(1-naphthalen-1-ylethylamino)methyl]-5-oxomorpholin-4-yl]methyl]benzoic acid
SMILESCC(NCC1CN(Cc2cccc(C(=O)O)c2)C(=O)CO1)c1cccc2ccccc12
InChIInChI=1S/C25H26N2O4/c1-17(22-11-5-8-19-7-2-3-10-23(19)22)26-13-21-15-27(24(28)16-31-21)14-18-6-4-9-20(12-18)25(29)30/h2-12,17,21,26H,13-16H2,1H3,(H,29,30)
InChIKeyQOBPLQGXUHSVEC-UHFFFAOYSA-N
MW418.49 g/mol
LogP3.62
Rot. Bonds7

About 3-[[2-[(1-naphthalen-1-ylethylamino)methyl]-5-oxomorpholin-4-yl]methyl]benzoic acid

3-[[2-[(1-naphthalen-1-ylethylamino)methyl]-5-oxomorpholin-4-yl]methyl]benzoic acid (PubChem CID 72680316) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is 3-[[2-[(1-naphthalen-1-ylethylamino)methyl]-5-oxomorpholin-4-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-[(1-naphthalen-1-ylethylamino)methyl]-5-oxomorpholin-4-yl]methyl]benzoic acid
PubChem CID72680316
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Name3-[[2-[(1-naphthalen-1-ylethylamino)methyl]-5-oxomorpholin-4-yl]methyl]benzoic acid
SMILESCC(NCC1CN(Cc2cccc(C(=O)O)c2)C(=O)CO1)c1cccc2ccccc12
InChIInChI=1S/C25H26N2O4/c1-17(22-11-5-8-19-7-2-3-10-23(19)22)26-13-21-15-27(24(28)16-31-21)14-18-6-4-9-20(12-18)25(29)30/h2-12,17,21,26H,13-16H2,1H3,(H,29,30)
InChIKeyQOBPLQGXUHSVEC-UHFFFAOYSA-N
XLogP3.62
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[2-[(1-naphthalen-1-ylethylamino)methyl]-5-oxomorpholin-4-yl]methyl]benzoic acid with MolForge

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Related Compounds

4-(cyclopropylmethyl)-6-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]morpholin-3-one
CID 121458586
4-(cyclopropylmethyl)-6-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]morpholin-3-one;hydrochloride
CID 130385065
4-methyl-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid;hydrochloride
CID 66551911
4-[4-(fluoromethyl)phenyl]-6-[[[(1S)-1-naphthalen-1-ylethyl]amino]methyl]morpholin-3-one
CID 122522388
methyl 3-[[2-[2-(1-naphthalen-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]benzoate
CID 77137855
6-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]morpholin-3-one
CID 71623131
3-[[2-[(4S)-4-naphthalen-1-ylpentyl]morpholin-4-yl]methyl]benzoic acid;dihydrochloride
CID 159774736
3-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
CID 71730609
(3S)-1-benzyl-N-(1-naphthalen-1-ylethyl)-5-oxopyrrolidine-3-carboxamide
CID 174554990
(3R)-1-benzyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-oxopyrrolidine-3-carboxamide
CID 68914192
(3S)-1-benzyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-oxopyrrolidine-3-carboxamide
CID 68914467
N,N-dimethyl-4-[2-[(1-naphthalen-1-ylethylamino)methyl]morpholin-4-yl]benzamide
CID 77464215

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(1-naphthalen-1-ylethylamino)methyl]-5-oxomorpholin-4-yl]methyl]benzoic acid?
The IUPAC name of 3-[[2-[(1-naphthalen-1-ylethylamino)methyl]-5-oxomorpholin-4-yl]methyl]benzoic acid (CID 72680316) is 3-[[2-[(1-naphthalen-1-ylethylamino)methyl]-5-oxomorpholin-4-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-[(1-naphthalen-1-ylethylamino)methyl]-5-oxomorpholin-4-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[2-[(1-naphthalen-1-ylethylamino)methyl]-5-oxomorpholin-4-yl]methyl]benzoic acid is CC(NCC1CN(Cc2cccc(C(=O)O)c2)C(=O)CO1)c1cccc2ccccc12.
What is the InChIKey of 3-[[2-[(1-naphthalen-1-ylethylamino)methyl]-5-oxomorpholin-4-yl]methyl]benzoic acid?
The InChIKey is QOBPLQGXUHSVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-17(22-11-5-8-19-7-2-3-10-23(19)22)26-13-21-15-27(24(28)16-31-21)14-18-6-4-9-20(12-18)25(29)30/h2-12,17,21,26H,13-16H2,1H3,(H,29,30).
What are the key properties of 3-[[2-[(1-naphthalen-1-ylethylamino)methyl]-5-oxomorpholin-4-yl]methyl]benzoic acid?
3-[[2-[(1-naphthalen-1-ylethylamino)methyl]-5-oxomorpholin-4-yl]methyl]benzoic acid has a molecular weight of 418.49 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(1-naphthalen-1-ylethylamino)methyl]-5-oxomorpholin-4-yl]methyl]benzoic acid is sourced from PubChem (CID 72680316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).