N-[(4-ethoxyphenyl)methyl]-3-methyl-2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxamide

C21H27NO4 — CID 20910751

IUPACN-[(4-ethoxyphenyl)methyl]-3-methyl-2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxamide
SMILESCCOc1ccc(CNC(=O)C2=C(C)C(=O)OC23CCCCCC3)cc1
InChIInChI=1S/C21H27NO4/c1-3-25-17-10-8-16(9-11-17)14-22-19(23)18-15(2)20(24)26-21(18)12-6-4-5-7-13-21/h8-11H,3-7,12-14H2,1-2H3,(H,22,23)
InChIKeyHYBAOBIAWNIBLO-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.67
Rot. Bonds5

About N-[(4-ethoxyphenyl)methyl]-3-methyl-2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxamide

N-[(4-ethoxyphenyl)methyl]-3-methyl-2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxamide (PubChem CID 20910751) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is N-[(4-ethoxyphenyl)methyl]-3-methyl-2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxamide.

Molecular Properties

Compound NameN-[(4-ethoxyphenyl)methyl]-3-methyl-2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxamide
PubChem CID20910751
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC NameN-[(4-ethoxyphenyl)methyl]-3-methyl-2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxamide
SMILESCCOc1ccc(CNC(=O)C2=C(C)C(=O)OC23CCCCCC3)cc1
InChIInChI=1S/C21H27NO4/c1-3-25-17-10-8-16(9-11-17)14-22-19(23)18-15(2)20(24)26-21(18)12-6-4-5-7-13-21/h8-11H,3-7,12-14H2,1-2H3,(H,22,23)
InChIKeyHYBAOBIAWNIBLO-UHFFFAOYSA-N
XLogP3.67
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-ethoxyphenyl)ethyl]-3,8-dimethyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide
CID 6622238
3-methyl-2-oxo-N-(2-thiophen-2-ylethyl)-1-oxaspiro[4.6]undec-3-ene-4-carboxamide
CID 20910725
4-ethoxy-N-[[4-[[(4-ethoxybenzoyl)amino]methyl]phenyl]methyl]benzamide
CID 3528873
N,N'-bis[(4-ethoxyphenyl)methyl]oxamide
CID 125144939
1-cyclododecyl-3-[(4-ethoxyphenyl)methyl]urea
CID 108884395
1-[(4-ethoxyphenyl)methyl]-3-ethylurea
CID 108884423
N-(3,5-dimethylphenyl)-3-methyl-2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxamide
CID 46276222
N-[(4-ethoxyphenyl)methyl]-2-oxo-1H-pyridine-3-carboxamide
CID 46858927
N-[[4-(aminomethyl)phenyl]methyl]-4-ethoxybenzamide
CID 60918064
3,8-dimethyl-N-[2-(4-methylsulfanylphenyl)ethyl]-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide
CID 20861366
1-[(4-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)urea
CID 108884480
N-[(4-ethoxyphenyl)methyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide
CID 3445741

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxyphenyl)methyl]-3-methyl-2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxamide?
The IUPAC name of N-[(4-ethoxyphenyl)methyl]-3-methyl-2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxamide (CID 20910751) is N-[(4-ethoxyphenyl)methyl]-3-methyl-2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxamide.
What is the SMILES notation for N-[(4-ethoxyphenyl)methyl]-3-methyl-2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxamide?
The canonical SMILES for N-[(4-ethoxyphenyl)methyl]-3-methyl-2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxamide is CCOc1ccc(CNC(=O)C2=C(C)C(=O)OC23CCCCCC3)cc1.
What is the InChIKey of N-[(4-ethoxyphenyl)methyl]-3-methyl-2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxamide?
The InChIKey is HYBAOBIAWNIBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4/c1-3-25-17-10-8-16(9-11-17)14-22-19(23)18-15(2)20(24)26-21(18)12-6-4-5-7-13-21/h8-11H,3-7,12-14H2,1-2H3,(H,22,23).
What are the key properties of N-[(4-ethoxyphenyl)methyl]-3-methyl-2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxamide?
N-[(4-ethoxyphenyl)methyl]-3-methyl-2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxamide has a molecular weight of 357.45 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxyphenyl)methyl]-3-methyl-2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxamide is sourced from PubChem (CID 20910751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).