8-[(4-cyanobenzoyl)amino]-N-(2-methoxyethyl)-1-methyl-2-oxoazonane-4-carboxamide

C21H28N4O4 — CID 162798595

IUPAC8-[(4-cyanobenzoyl)amino]-N-(2-methoxyethyl)-1-methyl-2-oxoazonane-4-carboxamide
SMILESCOCCNC(=O)C1CCCC(NC(=O)c2ccc(C#N)cc2)CN(C)C(=O)C1
InChIInChI=1S/C21H28N4O4/c1-25-14-18(24-21(28)16-8-6-15(13-22)7-9-16)5-3-4-17(12-19(25)26)20(27)23-10-11-29-2/h6-9,17-18H,3-5,10-12,14H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyRPICZRKDQYHRPI-UHFFFAOYSA-N
MW400.48 g/mol
LogP1.07
Rot. Bonds6

About 8-[(4-cyanobenzoyl)amino]-N-(2-methoxyethyl)-1-methyl-2-oxoazonane-4-carboxamide

8-[(4-cyanobenzoyl)amino]-N-(2-methoxyethyl)-1-methyl-2-oxoazonane-4-carboxamide (PubChem CID 162798595) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is 8-[(4-cyanobenzoyl)amino]-N-(2-methoxyethyl)-1-methyl-2-oxoazonane-4-carboxamide.

Molecular Properties

Compound Name8-[(4-cyanobenzoyl)amino]-N-(2-methoxyethyl)-1-methyl-2-oxoazonane-4-carboxamide
PubChem CID162798595
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name8-[(4-cyanobenzoyl)amino]-N-(2-methoxyethyl)-1-methyl-2-oxoazonane-4-carboxamide
SMILESCOCCNC(=O)C1CCCC(NC(=O)c2ccc(C#N)cc2)CN(C)C(=O)C1
InChIInChI=1S/C21H28N4O4/c1-25-14-18(24-21(28)16-8-6-15(13-22)7-9-16)5-3-4-17(12-19(25)26)20(27)23-10-11-29-2/h6-9,17-18H,3-5,10-12,14H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyRPICZRKDQYHRPI-UHFFFAOYSA-N
XLogP1.07
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[(4-cyanobenzoyl)amino]-N-(2-methoxyethyl)-1-methyl-2-oxoazonane-4-carboxamide?
The IUPAC name of 8-[(4-cyanobenzoyl)amino]-N-(2-methoxyethyl)-1-methyl-2-oxoazonane-4-carboxamide (CID 162798595) is 8-[(4-cyanobenzoyl)amino]-N-(2-methoxyethyl)-1-methyl-2-oxoazonane-4-carboxamide.
What is the SMILES notation for 8-[(4-cyanobenzoyl)amino]-N-(2-methoxyethyl)-1-methyl-2-oxoazonane-4-carboxamide?
The canonical SMILES for 8-[(4-cyanobenzoyl)amino]-N-(2-methoxyethyl)-1-methyl-2-oxoazonane-4-carboxamide is COCCNC(=O)C1CCCC(NC(=O)c2ccc(C#N)cc2)CN(C)C(=O)C1.
What is the InChIKey of 8-[(4-cyanobenzoyl)amino]-N-(2-methoxyethyl)-1-methyl-2-oxoazonane-4-carboxamide?
The InChIKey is RPICZRKDQYHRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-25-14-18(24-21(28)16-8-6-15(13-22)7-9-16)5-3-4-17(12-19(25)26)20(27)23-10-11-29-2/h6-9,17-18H,3-5,10-12,14H2,1-2H3,(H,23,27)(H,24,28).
What are the key properties of 8-[(4-cyanobenzoyl)amino]-N-(2-methoxyethyl)-1-methyl-2-oxoazonane-4-carboxamide?
8-[(4-cyanobenzoyl)amino]-N-(2-methoxyethyl)-1-methyl-2-oxoazonane-4-carboxamide has a molecular weight of 400.48 g/mol, XLogP of 1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-cyanobenzoyl)amino]-N-(2-methoxyethyl)-1-methyl-2-oxoazonane-4-carboxamide is sourced from PubChem (CID 162798595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).