N-(2-ethyl-6-methylphenyl)-8-(4-nitrosophenyl)-3-oxo-1,2,8-triazaspiro[4.5]decane-1-carboxamide

C23H27N5O3 — CID 89009311

IUPACN-(2-ethyl-6-methylphenyl)-8-(4-nitrosophenyl)-3-oxo-1,2,8-triazaspiro[4.5]decane-1-carboxamide
SMILESCCc1cccc(C)c1NC(=O)N1NC(=O)CC12CCN(c1ccc(N=O)cc1)CC2
InChIInChI=1S/C23H27N5O3/c1-3-17-6-4-5-16(2)21(17)24-22(30)28-23(15-20(29)25-28)11-13-27(14-12-23)19-9-7-18(26-31)8-10-19/h4-10H,3,11-15H2,1-2H3,(H,24,30)(H,25,29)
InChIKeyKGQJYQHRHZQJRH-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.26
Rot. Bonds4

About N-(2-ethyl-6-methylphenyl)-8-(4-nitrosophenyl)-3-oxo-1,2,8-triazaspiro[4.5]decane-1-carboxamide

N-(2-ethyl-6-methylphenyl)-8-(4-nitrosophenyl)-3-oxo-1,2,8-triazaspiro[4.5]decane-1-carboxamide (PubChem CID 89009311) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is N-(2-ethyl-6-methylphenyl)-8-(4-nitrosophenyl)-3-oxo-1,2,8-triazaspiro[4.5]decane-1-carboxamide.

Molecular Properties

Compound NameN-(2-ethyl-6-methylphenyl)-8-(4-nitrosophenyl)-3-oxo-1,2,8-triazaspiro[4.5]decane-1-carboxamide
PubChem CID89009311
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC NameN-(2-ethyl-6-methylphenyl)-8-(4-nitrosophenyl)-3-oxo-1,2,8-triazaspiro[4.5]decane-1-carboxamide
SMILESCCc1cccc(C)c1NC(=O)N1NC(=O)CC12CCN(c1ccc(N=O)cc1)CC2
InChIInChI=1S/C23H27N5O3/c1-3-17-6-4-5-16(2)21(17)24-22(30)28-23(15-20(29)25-28)11-13-27(14-12-23)19-9-7-18(26-31)8-10-19/h4-10H,3,11-15H2,1-2H3,(H,24,30)(H,25,29)
InChIKeyKGQJYQHRHZQJRH-UHFFFAOYSA-N
XLogP4.26
TPSA94.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

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CID 86986479
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1-(2-ethyl-6-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108991582
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CID 108791078
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CID 63145953
N-(2-ethyl-6-methylphenyl)-3-hydroxypiperidine-1-carboxamide
CID 47192750
N-(2-ethyl-6-methylphenyl)-5-pyrrolidin-1-ylpyridine-2-carboxamide
CID 109182066
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 2656293
N,N'-bis(2-ethyl-6-methylphenyl)oxamide
CID 3725747
2-(1,4-diazaspiro[5.5]undecan-1-yl)-N-(2-ethyl-6-methylphenyl)acetamide
CID 119933404
(E)-N,N'-bis(2-ethyl-6-methylphenyl)but-2-enediamide
CID 17407260

Frequently Asked Questions

What is the IUPAC name of N-(2-ethyl-6-methylphenyl)-8-(4-nitrosophenyl)-3-oxo-1,2,8-triazaspiro[4.5]decane-1-carboxamide?
The IUPAC name of N-(2-ethyl-6-methylphenyl)-8-(4-nitrosophenyl)-3-oxo-1,2,8-triazaspiro[4.5]decane-1-carboxamide (CID 89009311) is N-(2-ethyl-6-methylphenyl)-8-(4-nitrosophenyl)-3-oxo-1,2,8-triazaspiro[4.5]decane-1-carboxamide.
What is the SMILES notation for N-(2-ethyl-6-methylphenyl)-8-(4-nitrosophenyl)-3-oxo-1,2,8-triazaspiro[4.5]decane-1-carboxamide?
The canonical SMILES for N-(2-ethyl-6-methylphenyl)-8-(4-nitrosophenyl)-3-oxo-1,2,8-triazaspiro[4.5]decane-1-carboxamide is CCc1cccc(C)c1NC(=O)N1NC(=O)CC12CCN(c1ccc(N=O)cc1)CC2.
What is the InChIKey of N-(2-ethyl-6-methylphenyl)-8-(4-nitrosophenyl)-3-oxo-1,2,8-triazaspiro[4.5]decane-1-carboxamide?
The InChIKey is KGQJYQHRHZQJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-3-17-6-4-5-16(2)21(17)24-22(30)28-23(15-20(29)25-28)11-13-27(14-12-23)19-9-7-18(26-31)8-10-19/h4-10H,3,11-15H2,1-2H3,(H,24,30)(H,25,29).
What are the key properties of N-(2-ethyl-6-methylphenyl)-8-(4-nitrosophenyl)-3-oxo-1,2,8-triazaspiro[4.5]decane-1-carboxamide?
N-(2-ethyl-6-methylphenyl)-8-(4-nitrosophenyl)-3-oxo-1,2,8-triazaspiro[4.5]decane-1-carboxamide has a molecular weight of 421.50 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethyl-6-methylphenyl)-8-(4-nitrosophenyl)-3-oxo-1,2,8-triazaspiro[4.5]decane-1-carboxamide is sourced from PubChem (CID 89009311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).