N-benzyl-4-(2-morpholin-4-yl-N-prop-2-ynoylanilino)oxane-4-carboxamide

C26H29N3O4 — CID 166633017

IUPACN-benzyl-4-(2-morpholin-4-yl-N-prop-2-ynoylanilino)oxane-4-carboxamide
SMILESC#CC(=O)N(c1ccccc1N1CCOCC1)C1(C(=O)NCc2ccccc2)CCOCC1
InChIInChI=1S/C26H29N3O4/c1-2-24(30)29(23-11-7-6-10-22(23)28-14-18-33-19-15-28)26(12-16-32-17-13-26)25(31)27-20-21-8-4-3-5-9-21/h1,3-11H,12-20H2,(H,27,31)
InChIKeyAIQUJNJFKDEVKG-UHFFFAOYSA-N
MW447.54 g/mol
LogP2.36
Rot. Bonds6

About N-benzyl-4-(2-morpholin-4-yl-N-prop-2-ynoylanilino)oxane-4-carboxamide

N-benzyl-4-(2-morpholin-4-yl-N-prop-2-ynoylanilino)oxane-4-carboxamide (PubChem CID 166633017) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is N-benzyl-4-(2-morpholin-4-yl-N-prop-2-ynoylanilino)oxane-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-(2-morpholin-4-yl-N-prop-2-ynoylanilino)oxane-4-carboxamide
PubChem CID166633017
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC NameN-benzyl-4-(2-morpholin-4-yl-N-prop-2-ynoylanilino)oxane-4-carboxamide
SMILESC#CC(=O)N(c1ccccc1N1CCOCC1)C1(C(=O)NCc2ccccc2)CCOCC1
InChIInChI=1S/C26H29N3O4/c1-2-24(30)29(23-11-7-6-10-22(23)28-14-18-33-19-15-28)26(12-16-32-17-13-26)25(31)27-20-21-8-4-3-5-9-21/h1,3-11H,12-20H2,(H,27,31)
InChIKeyAIQUJNJFKDEVKG-UHFFFAOYSA-N
XLogP2.36
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(2-morpholin-4-yl-N-prop-2-ynoylanilino)oxane-4-carboxamide?
The IUPAC name of N-benzyl-4-(2-morpholin-4-yl-N-prop-2-ynoylanilino)oxane-4-carboxamide (CID 166633017) is N-benzyl-4-(2-morpholin-4-yl-N-prop-2-ynoylanilino)oxane-4-carboxamide.
What is the SMILES notation for N-benzyl-4-(2-morpholin-4-yl-N-prop-2-ynoylanilino)oxane-4-carboxamide?
The canonical SMILES for N-benzyl-4-(2-morpholin-4-yl-N-prop-2-ynoylanilino)oxane-4-carboxamide is C#CC(=O)N(c1ccccc1N1CCOCC1)C1(C(=O)NCc2ccccc2)CCOCC1.
What is the InChIKey of N-benzyl-4-(2-morpholin-4-yl-N-prop-2-ynoylanilino)oxane-4-carboxamide?
The InChIKey is AIQUJNJFKDEVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-2-24(30)29(23-11-7-6-10-22(23)28-14-18-33-19-15-28)26(12-16-32-17-13-26)25(31)27-20-21-8-4-3-5-9-21/h1,3-11H,12-20H2,(H,27,31).
What are the key properties of N-benzyl-4-(2-morpholin-4-yl-N-prop-2-ynoylanilino)oxane-4-carboxamide?
N-benzyl-4-(2-morpholin-4-yl-N-prop-2-ynoylanilino)oxane-4-carboxamide has a molecular weight of 447.54 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(2-morpholin-4-yl-N-prop-2-ynoylanilino)oxane-4-carboxamide is sourced from PubChem (CID 166633017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).