4-[[[2-(3-cyanophenyl)morpholine-4-carbonyl]amino]methyl]benzoic acid

C20H19N3O4 — CID 122020926

IUPAC4-[[[2-(3-cyanophenyl)morpholine-4-carbonyl]amino]methyl]benzoic acid
SMILESN#Cc1cccc(C2CN(C(=O)NCc3ccc(C(=O)O)cc3)CCO2)c1
InChIInChI=1S/C20H19N3O4/c21-11-15-2-1-3-17(10-15)18-13-23(8-9-27-18)20(26)22-12-14-4-6-16(7-5-14)19(24)25/h1-7,10,18H,8-9,12-13H2,(H,22,26)(H,24,25)
InChIKeyFWTDGVLHOOSQKX-UHFFFAOYSA-N
MW365.39 g/mol
LogP2.54
Rot. Bonds4

About 4-[[[2-(3-cyanophenyl)morpholine-4-carbonyl]amino]methyl]benzoic acid

4-[[[2-(3-cyanophenyl)morpholine-4-carbonyl]amino]methyl]benzoic acid (PubChem CID 122020926) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is 4-[[[2-(3-cyanophenyl)morpholine-4-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-(3-cyanophenyl)morpholine-4-carbonyl]amino]methyl]benzoic acid
PubChem CID122020926
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name4-[[[2-(3-cyanophenyl)morpholine-4-carbonyl]amino]methyl]benzoic acid
SMILESN#Cc1cccc(C2CN(C(=O)NCc3ccc(C(=O)O)cc3)CCO2)c1
InChIInChI=1S/C20H19N3O4/c21-11-15-2-1-3-17(10-15)18-13-23(8-9-27-18)20(26)22-12-14-4-6-16(7-5-14)19(24)25/h1-7,10,18H,8-9,12-13H2,(H,22,26)(H,24,25)
InChIKeyFWTDGVLHOOSQKX-UHFFFAOYSA-N
XLogP2.54
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[[2-(3-cyanophenyl)morpholine-4-carbonyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

(2R)-N-[(3-cyanophenyl)methyl]-2-(3-hydroxyphenyl)morpholine-4-carboxamide
CID 129393763
2-(3-chloro-4-fluorophenyl)-N-[(3-cyanophenyl)methyl]morpholine-4-carboxamide
CID 102555839
2-benzyl-N-[(3-cyanophenyl)methyl]morpholine-4-carboxamide
CID 84596545
3-[(2R)-4-[3-(4-hydroxyphenyl)propanoyl]morpholin-2-yl]benzonitrile
CID 124883023
(2R)-2-(3-cyanophenyl)-N-methyl-N-propan-2-ylmorpholine-4-carboxamide
CID 124884126
(2S)-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2-phenylmorpholine-4-carboxamide
CID 94722788
4-[[(2-cyclohexylmorpholine-4-carbonyl)amino]methyl]benzoic acid
CID 122020818
3-[(2R)-4-(1-prop-2-enylcyclobutanecarbonyl)morpholin-2-yl]benzonitrile
CID 124887188
(2R)-2-(3-fluorophenyl)-N-[(6-methyl-3-pyridinyl)methyl]morpholine-4-carboxamide
CID 95178874
3-[(2S)-4-(3-pyrimidin-4-ylpropanoyl)morpholin-2-yl]benzonitrile
CID 124741803
3-[(2R)-4-(3-pyrimidin-4-ylpropanoyl)morpholin-2-yl]benzonitrile
CID 124741802
1-[(3-cyanophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 63032285

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(3-cyanophenyl)morpholine-4-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-(3-cyanophenyl)morpholine-4-carbonyl]amino]methyl]benzoic acid (CID 122020926) is 4-[[[2-(3-cyanophenyl)morpholine-4-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-(3-cyanophenyl)morpholine-4-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-(3-cyanophenyl)morpholine-4-carbonyl]amino]methyl]benzoic acid is N#Cc1cccc(C2CN(C(=O)NCc3ccc(C(=O)O)cc3)CCO2)c1.
What is the InChIKey of 4-[[[2-(3-cyanophenyl)morpholine-4-carbonyl]amino]methyl]benzoic acid?
The InChIKey is FWTDGVLHOOSQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c21-11-15-2-1-3-17(10-15)18-13-23(8-9-27-18)20(26)22-12-14-4-6-16(7-5-14)19(24)25/h1-7,10,18H,8-9,12-13H2,(H,22,26)(H,24,25).
What are the key properties of 4-[[[2-(3-cyanophenyl)morpholine-4-carbonyl]amino]methyl]benzoic acid?
4-[[[2-(3-cyanophenyl)morpholine-4-carbonyl]amino]methyl]benzoic acid has a molecular weight of 365.39 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(3-cyanophenyl)morpholine-4-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122020926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).