N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-azaspiro[5.5]undec-9-ene-2-carboxamide

C22H28N2O3 — CID 86952386

IUPACN-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-azaspiro[5.5]undec-9-ene-2-carboxamide
SMILESC#CCOc1cc(CNC(=O)N2CCCC3(CC=CCC3)C2)ccc1OC
InChIInChI=1S/C22H28N2O3/c1-3-14-27-20-15-18(8-9-19(20)26-2)16-23-21(25)24-13-7-12-22(17-24)10-5-4-6-11-22/h1,4-5,8-9,15H,6-7,10-14,16-17H2,2H3,(H,23,25)
InChIKeyVGMJBNZJMHUDET-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.74
Rot. Bonds5

About N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-azaspiro[5.5]undec-9-ene-2-carboxamide

N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-azaspiro[5.5]undec-9-ene-2-carboxamide (PubChem CID 86952386) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-azaspiro[5.5]undec-9-ene-2-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-azaspiro[5.5]undec-9-ene-2-carboxamide
PubChem CID86952386
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC NameN-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-azaspiro[5.5]undec-9-ene-2-carboxamide
SMILESC#CCOc1cc(CNC(=O)N2CCCC3(CC=CCC3)C2)ccc1OC
InChIInChI=1S/C22H28N2O3/c1-3-14-27-20-15-18(8-9-19(20)26-2)16-23-21(25)24-13-7-12-22(17-24)10-5-4-6-11-22/h1,4-5,8-9,15H,6-7,10-14,16-17H2,2H3,(H,23,25)
InChIKeyVGMJBNZJMHUDET-UHFFFAOYSA-N
XLogP3.74
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-hydroxyphenyl)methyl]-2-azaspiro[5.5]undec-9-ene-2-carboxamide
CID 127322685
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]urea
CID 86880198
N-[(3,4-dimethoxyphenyl)methyl]piperidine-1-carboxamide
CID 108896757
N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739987
2-benzyl-N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]pyrrolidine-1-carboxamide
CID 86880145
N-[(4-hydroxy-3-methoxyphenyl)methyl]azocane-1-carboxamide
CID 121497136
4-bromo-N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]benzamide
CID 86878304
N-[(3-amino-4-methoxyphenyl)methyl]piperidine-1-carboxamide
CID 79155782
N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide
CID 109454214
N-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carboxamide
CID 95483224
N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378223
N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111096768

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-azaspiro[5.5]undec-9-ene-2-carboxamide?
The IUPAC name of N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-azaspiro[5.5]undec-9-ene-2-carboxamide (CID 86952386) is N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-azaspiro[5.5]undec-9-ene-2-carboxamide.
What is the SMILES notation for N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-azaspiro[5.5]undec-9-ene-2-carboxamide?
The canonical SMILES for N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-azaspiro[5.5]undec-9-ene-2-carboxamide is C#CCOc1cc(CNC(=O)N2CCCC3(CC=CCC3)C2)ccc1OC.
What is the InChIKey of N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-azaspiro[5.5]undec-9-ene-2-carboxamide?
The InChIKey is VGMJBNZJMHUDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-3-14-27-20-15-18(8-9-19(20)26-2)16-23-21(25)24-13-7-12-22(17-24)10-5-4-6-11-22/h1,4-5,8-9,15H,6-7,10-14,16-17H2,2H3,(H,23,25).
What are the key properties of N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-azaspiro[5.5]undec-9-ene-2-carboxamide?
N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-azaspiro[5.5]undec-9-ene-2-carboxamide has a molecular weight of 368.48 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-azaspiro[5.5]undec-9-ene-2-carboxamide is sourced from PubChem (CID 86952386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).