N-benzyl-4-(2,4-dimethoxy-N-prop-2-ynoylanilino)oxane-4-carboxamide

C24H26N2O5 — CID 166636363

IUPACN-benzyl-4-(2,4-dimethoxy-N-prop-2-ynoylanilino)oxane-4-carboxamide
SMILESC#CC(=O)N(c1ccc(OC)cc1OC)C1(C(=O)NCc2ccccc2)CCOCC1
InChIInChI=1S/C24H26N2O5/c1-4-22(27)26(20-11-10-19(29-2)16-21(20)30-3)24(12-14-31-15-13-24)23(28)25-17-18-8-6-5-7-9-18/h1,5-11,16H,12-15,17H2,2-3H3,(H,25,28)
InChIKeyCNISRLWFPPQPSO-UHFFFAOYSA-N
MW422.48 g/mol
LogP2.54
Rot. Bonds7

About N-benzyl-4-(2,4-dimethoxy-N-prop-2-ynoylanilino)oxane-4-carboxamide

N-benzyl-4-(2,4-dimethoxy-N-prop-2-ynoylanilino)oxane-4-carboxamide (PubChem CID 166636363) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is N-benzyl-4-(2,4-dimethoxy-N-prop-2-ynoylanilino)oxane-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-(2,4-dimethoxy-N-prop-2-ynoylanilino)oxane-4-carboxamide
PubChem CID166636363
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC NameN-benzyl-4-(2,4-dimethoxy-N-prop-2-ynoylanilino)oxane-4-carboxamide
SMILESC#CC(=O)N(c1ccc(OC)cc1OC)C1(C(=O)NCc2ccccc2)CCOCC1
InChIInChI=1S/C24H26N2O5/c1-4-22(27)26(20-11-10-19(29-2)16-21(20)30-3)24(12-14-31-15-13-24)23(28)25-17-18-8-6-5-7-9-18/h1,5-11,16H,12-15,17H2,2-3H3,(H,25,28)
InChIKeyCNISRLWFPPQPSO-UHFFFAOYSA-N
XLogP2.54
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-4-[(1-methylindol-5-yl)-prop-2-ynoylamino]oxane-4-carboxamide
CID 166635387
N-benzyl-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide
CID 998776
N'-[(4-hydroxyoxan-4-yl)methyl]-N-[(4-methoxyphenyl)methyl]oxamide
CID 90534226
1-N-benzyl-1-N'-(4-methoxyphenyl)cyclopropane-1,1-dicarboxamide
CID 108974834
N-[(2,4-dimethoxyphenyl)methyl]-1-[(2,2-dimethyl-3H-1-benzofuran-6-yl)-prop-2-ynoylamino]-4,4-difluorocyclohexane-1-carboxamide
CID 170769078
1-N-benzyl-1-N'-(3,4-dimethoxyphenyl)cyclopropane-1,1-dicarboxamide
CID 108974842
3-(N-acetyl-2,4-dimethoxyanilino)-N-benzylpropanamide
CID 113130084
N-[(3-methoxy-4-methylphenyl)methyl]-4-phenyloxane-4-carboxamide
CID 51092485
2-N-benzyl-1-N-(2,4-dimethoxyphenyl)cyclopropane-1,2-dicarboxamide
CID 109135078
N-[(2,4-dimethoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]oxane-4-carboxamide
CID 139010634
1-N-[(4-methoxyphenyl)methyl]-1-N'-phenylcyclopropane-1,1-dicarboxamide
CID 108976318
4-amino-N-[(2,5-dimethoxyphenyl)methyl]oxane-4-carboxamide
CID 115294665

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(2,4-dimethoxy-N-prop-2-ynoylanilino)oxane-4-carboxamide?
The IUPAC name of N-benzyl-4-(2,4-dimethoxy-N-prop-2-ynoylanilino)oxane-4-carboxamide (CID 166636363) is N-benzyl-4-(2,4-dimethoxy-N-prop-2-ynoylanilino)oxane-4-carboxamide.
What is the SMILES notation for N-benzyl-4-(2,4-dimethoxy-N-prop-2-ynoylanilino)oxane-4-carboxamide?
The canonical SMILES for N-benzyl-4-(2,4-dimethoxy-N-prop-2-ynoylanilino)oxane-4-carboxamide is C#CC(=O)N(c1ccc(OC)cc1OC)C1(C(=O)NCc2ccccc2)CCOCC1.
What is the InChIKey of N-benzyl-4-(2,4-dimethoxy-N-prop-2-ynoylanilino)oxane-4-carboxamide?
The InChIKey is CNISRLWFPPQPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-4-22(27)26(20-11-10-19(29-2)16-21(20)30-3)24(12-14-31-15-13-24)23(28)25-17-18-8-6-5-7-9-18/h1,5-11,16H,12-15,17H2,2-3H3,(H,25,28).
What are the key properties of N-benzyl-4-(2,4-dimethoxy-N-prop-2-ynoylanilino)oxane-4-carboxamide?
N-benzyl-4-(2,4-dimethoxy-N-prop-2-ynoylanilino)oxane-4-carboxamide has a molecular weight of 422.48 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(2,4-dimethoxy-N-prop-2-ynoylanilino)oxane-4-carboxamide is sourced from PubChem (CID 166636363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).