3-[(4-ethynylbenzoyl)amino]-4-morpholin-4-ylbenzamide

C20H19N3O3 — CID 652860

IUPAC3-[(4-ethynylbenzoyl)amino]-4-morpholin-4-ylbenzamide
SMILESC#Cc1ccc(C(=O)Nc2cc(C(N)=O)ccc2N2CCOCC2)cc1
InChIInChI=1S/C20H19N3O3/c1-2-14-3-5-15(6-4-14)20(25)22-17-13-16(19(21)24)7-8-18(17)23-9-11-26-12-10-23/h1,3-8,13H,9-12H2,(H2,21,24)(H,22,25)
InChIKeyYRRWLEMMOHILRN-UHFFFAOYSA-N
MW349.39 g/mol
LogP1.86
Rot. Bonds4

About 3-[(4-ethynylbenzoyl)amino]-4-morpholin-4-ylbenzamide

3-[(4-ethynylbenzoyl)amino]-4-morpholin-4-ylbenzamide (PubChem CID 652860) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 3-[(4-ethynylbenzoyl)amino]-4-morpholin-4-ylbenzamide.

Molecular Properties

Compound Name3-[(4-ethynylbenzoyl)amino]-4-morpholin-4-ylbenzamide
PubChem CID652860
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name3-[(4-ethynylbenzoyl)amino]-4-morpholin-4-ylbenzamide
SMILESC#Cc1ccc(C(=O)Nc2cc(C(N)=O)ccc2N2CCOCC2)cc1
InChIInChI=1S/C20H19N3O3/c1-2-14-3-5-15(6-4-14)20(25)22-17-13-16(19(21)24)7-8-18(17)23-9-11-26-12-10-23/h1,3-8,13H,9-12H2,(H2,21,24)(H,22,25)
InChIKeyYRRWLEMMOHILRN-UHFFFAOYSA-N
XLogP1.86
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(4-methylbenzoyl)amino]-4-pyrrolidin-1-ylbenzamide
CID 17470127
3-[(4-methylbenzoyl)amino]-4-morpholin-4-ylbenzoic acid
CID 53052846
3-[(4-fluorobenzoyl)amino]-4-morpholin-4-ylbenzoic acid
CID 53052897
4-fluoro-N-(5-fluoro-2-morpholin-4-ylphenyl)benzamide
CID 113092686
4-fluoro-N-(2-morpholin-4-yl-5-pyrrolidin-1-ylphenyl)benzamide
CID 110400459
benzyl N-(5-carbamoyl-2-morpholin-4-ylphenyl)carbamate
CID 90204404
4-bromo-N-(5-fluoro-2-morpholin-4-ylphenyl)benzamide
CID 113092689
N-(5-bromo-2-morpholin-4-ylphenyl)-4-chlorobenzamide
CID 55363665
N-(5-fluoro-2-morpholin-4-ylphenyl)-4-(trifluoromethyl)benzamide
CID 113092724
N-(2-morpholin-4-yl-5-pyrrolidin-1-ylphenyl)pyridine-4-carboxamide
CID 110400478
4-chloro-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
CID 2121780
3-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]-4-piperidin-1-ylbenzamide
CID 51112972

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethynylbenzoyl)amino]-4-morpholin-4-ylbenzamide?
The IUPAC name of 3-[(4-ethynylbenzoyl)amino]-4-morpholin-4-ylbenzamide (CID 652860) is 3-[(4-ethynylbenzoyl)amino]-4-morpholin-4-ylbenzamide.
What is the SMILES notation for 3-[(4-ethynylbenzoyl)amino]-4-morpholin-4-ylbenzamide?
The canonical SMILES for 3-[(4-ethynylbenzoyl)amino]-4-morpholin-4-ylbenzamide is C#Cc1ccc(C(=O)Nc2cc(C(N)=O)ccc2N2CCOCC2)cc1.
What is the InChIKey of 3-[(4-ethynylbenzoyl)amino]-4-morpholin-4-ylbenzamide?
The InChIKey is YRRWLEMMOHILRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-2-14-3-5-15(6-4-14)20(25)22-17-13-16(19(21)24)7-8-18(17)23-9-11-26-12-10-23/h1,3-8,13H,9-12H2,(H2,21,24)(H,22,25).
What are the key properties of 3-[(4-ethynylbenzoyl)amino]-4-morpholin-4-ylbenzamide?
3-[(4-ethynylbenzoyl)amino]-4-morpholin-4-ylbenzamide has a molecular weight of 349.39 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethynylbenzoyl)amino]-4-morpholin-4-ylbenzamide is sourced from PubChem (CID 652860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).