4-acetyl-N-[(3-chlorophenyl)methyl]-N-[2-(prop-2-enoylamino)ethyl]morpholine-2-carboxamide

C19H24ClN3O4 — CID 154875459

IUPAC4-acetyl-N-[(3-chlorophenyl)methyl]-N-[2-(prop-2-enoylamino)ethyl]morpholine-2-carboxamide
SMILESC=CC(=O)NCCN(Cc1cccc(Cl)c1)C(=O)C1CN(C(C)=O)CCO1
InChIInChI=1S/C19H24ClN3O4/c1-3-18(25)21-7-8-23(12-15-5-4-6-16(20)11-15)19(26)17-13-22(14(2)24)9-10-27-17/h3-6,11,17H,1,7-10,12-13H2,2H3,(H,21,25)
InChIKeyRUKUFOZJOWHOQV-UHFFFAOYSA-N
MW393.87 g/mol
LogP1.22
Rot. Bonds7

About 4-acetyl-N-[(3-chlorophenyl)methyl]-N-[2-(prop-2-enoylamino)ethyl]morpholine-2-carboxamide

4-acetyl-N-[(3-chlorophenyl)methyl]-N-[2-(prop-2-enoylamino)ethyl]morpholine-2-carboxamide (PubChem CID 154875459) has the molecular formula C19H24ClN3O4 and a molecular weight of 393.87 g/mol. Its IUPAC name is 4-acetyl-N-[(3-chlorophenyl)methyl]-N-[2-(prop-2-enoylamino)ethyl]morpholine-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[(3-chlorophenyl)methyl]-N-[2-(prop-2-enoylamino)ethyl]morpholine-2-carboxamide
PubChem CID154875459
Molecular FormulaC19H24ClN3O4
Molecular Weight393.87 g/mol
Exact Mass393.15
IUPAC Name4-acetyl-N-[(3-chlorophenyl)methyl]-N-[2-(prop-2-enoylamino)ethyl]morpholine-2-carboxamide
SMILESC=CC(=O)NCCN(Cc1cccc(Cl)c1)C(=O)C1CN(C(C)=O)CCO1
InChIInChI=1S/C19H24ClN3O4/c1-3-18(25)21-7-8-23(12-15-5-4-6-16(20)11-15)19(26)17-13-22(14(2)24)9-10-27-17/h3-6,11,17H,1,7-10,12-13H2,2H3,(H,21,25)
InChIKeyRUKUFOZJOWHOQV-UHFFFAOYSA-N
XLogP1.22
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[(3-chlorophenyl)methyl]-N-[2-(prop-2-enoylamino)ethyl]morpholine-2-carboxamide?
The IUPAC name of 4-acetyl-N-[(3-chlorophenyl)methyl]-N-[2-(prop-2-enoylamino)ethyl]morpholine-2-carboxamide (CID 154875459) is 4-acetyl-N-[(3-chlorophenyl)methyl]-N-[2-(prop-2-enoylamino)ethyl]morpholine-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-[(3-chlorophenyl)methyl]-N-[2-(prop-2-enoylamino)ethyl]morpholine-2-carboxamide?
The canonical SMILES for 4-acetyl-N-[(3-chlorophenyl)methyl]-N-[2-(prop-2-enoylamino)ethyl]morpholine-2-carboxamide is C=CC(=O)NCCN(Cc1cccc(Cl)c1)C(=O)C1CN(C(C)=O)CCO1.
What is the InChIKey of 4-acetyl-N-[(3-chlorophenyl)methyl]-N-[2-(prop-2-enoylamino)ethyl]morpholine-2-carboxamide?
The InChIKey is RUKUFOZJOWHOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O4/c1-3-18(25)21-7-8-23(12-15-5-4-6-16(20)11-15)19(26)17-13-22(14(2)24)9-10-27-17/h3-6,11,17H,1,7-10,12-13H2,2H3,(H,21,25).
What are the key properties of 4-acetyl-N-[(3-chlorophenyl)methyl]-N-[2-(prop-2-enoylamino)ethyl]morpholine-2-carboxamide?
4-acetyl-N-[(3-chlorophenyl)methyl]-N-[2-(prop-2-enoylamino)ethyl]morpholine-2-carboxamide has a molecular weight of 393.87 g/mol, XLogP of 1.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[(3-chlorophenyl)methyl]-N-[2-(prop-2-enoylamino)ethyl]morpholine-2-carboxamide is sourced from PubChem (CID 154875459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).