N-(2-phenylbutyl)-3,8-dioxa-11-azaspiro[5.6]dodecane-11-carboxamide

C20H30N2O3 — CID 84600364

IUPACN-(2-phenylbutyl)-3,8-dioxa-11-azaspiro[5.6]dodecane-11-carboxamide
SMILESCCC(CNC(=O)N1CCOCC2(CCOCC2)C1)c1ccccc1
InChIInChI=1S/C20H30N2O3/c1-2-17(18-6-4-3-5-7-18)14-21-19(23)22-10-13-25-16-20(15-22)8-11-24-12-9-20/h3-7,17H,2,8-16H2,1H3,(H,21,23)
InChIKeyVGPDOJXPSDBMEY-UHFFFAOYSA-N
MW346.47 g/mol
LogP3.02
Rot. Bonds4

About N-(2-phenylbutyl)-3,8-dioxa-11-azaspiro[5.6]dodecane-11-carboxamide

N-(2-phenylbutyl)-3,8-dioxa-11-azaspiro[5.6]dodecane-11-carboxamide (PubChem CID 84600364) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is N-(2-phenylbutyl)-3,8-dioxa-11-azaspiro[5.6]dodecane-11-carboxamide.

Molecular Properties

Compound NameN-(2-phenylbutyl)-3,8-dioxa-11-azaspiro[5.6]dodecane-11-carboxamide
PubChem CID84600364
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC NameN-(2-phenylbutyl)-3,8-dioxa-11-azaspiro[5.6]dodecane-11-carboxamide
SMILESCCC(CNC(=O)N1CCOCC2(CCOCC2)C1)c1ccccc1
InChIInChI=1S/C20H30N2O3/c1-2-17(18-6-4-3-5-7-18)14-21-19(23)22-10-13-25-16-20(15-22)8-11-24-12-9-20/h3-7,17H,2,8-16H2,1H3,(H,21,23)
InChIKeyVGPDOJXPSDBMEY-UHFFFAOYSA-N
XLogP3.02
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-Morpholin-4-ylpropyl)-3-(2-phenylethyl)urea
CID 38155390
1-(Oxan-4-ylmethyl)-3-(3-phenylpropyl)urea
CID 108913037
2-(morpholin-4-ylmethyl)-N-(2-phenylethyl)azepane-1-carboxamide
CID 124042352
US10300051, Example 49
CID 118302908
1-[(3-Fluorophenyl)methyl]-3-(2-methoxyethyl)-3-[(4-methyloxan-4-YL)methyl]urea
CID 71686961
N-[2-(3-methylphenyl)propyl]-3,8-dioxa-11-azaspiro[5.6]dodecane-11-carboxamide
CID 84600450
(5aR,9aS)-N-benzyl-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide
CID 97511311
(5aR,9aS)-N-benzyl-4-ethyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide
CID 97511322
(5aR,9aS)-N-benzyl-4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide
CID 97511332
(5aR,9aS)-N-benzyl-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide
CID 97511368
(5aR,9aS)-4-acetyl-N-benzyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide
CID 97511612
N-2-methoxyethyl-(R)-3-(p-fluorophenyl)-1-azepanecarboxamide
CID 99873301

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylbutyl)-3,8-dioxa-11-azaspiro[5.6]dodecane-11-carboxamide?
The IUPAC name of N-(2-phenylbutyl)-3,8-dioxa-11-azaspiro[5.6]dodecane-11-carboxamide (CID 84600364) is N-(2-phenylbutyl)-3,8-dioxa-11-azaspiro[5.6]dodecane-11-carboxamide.
What is the SMILES notation for N-(2-phenylbutyl)-3,8-dioxa-11-azaspiro[5.6]dodecane-11-carboxamide?
The canonical SMILES for N-(2-phenylbutyl)-3,8-dioxa-11-azaspiro[5.6]dodecane-11-carboxamide is CCC(CNC(=O)N1CCOCC2(CCOCC2)C1)c1ccccc1.
What is the InChIKey of N-(2-phenylbutyl)-3,8-dioxa-11-azaspiro[5.6]dodecane-11-carboxamide?
The InChIKey is VGPDOJXPSDBMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-2-17(18-6-4-3-5-7-18)14-21-19(23)22-10-13-25-16-20(15-22)8-11-24-12-9-20/h3-7,17H,2,8-16H2,1H3,(H,21,23).
What are the key properties of N-(2-phenylbutyl)-3,8-dioxa-11-azaspiro[5.6]dodecane-11-carboxamide?
N-(2-phenylbutyl)-3,8-dioxa-11-azaspiro[5.6]dodecane-11-carboxamide has a molecular weight of 346.47 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylbutyl)-3,8-dioxa-11-azaspiro[5.6]dodecane-11-carboxamide is sourced from PubChem (CID 84600364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).