N-[2-(azepan-1-yl)phenyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxamide

C19H27N3O3 — CID 56794685

IUPACN-[2-(azepan-1-yl)phenyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxamide
SMILESO=C(Nc1ccccc1N1CCCCCC1)N1CCC2(C1)OCCO2
InChIInChI=1S/C19H27N3O3/c23-18(22-12-9-19(15-22)24-13-14-25-19)20-16-7-3-4-8-17(16)21-10-5-1-2-6-11-21/h3-4,7-8H,1-2,5-6,9-15H2,(H,20,23)
InChIKeyZJXDMWVRYMWATA-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.05
Rot. Bonds2

About N-[2-(azepan-1-yl)phenyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxamide

N-[2-(azepan-1-yl)phenyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxamide (PubChem CID 56794685) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)phenyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)phenyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxamide
PubChem CID56794685
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC NameN-[2-(azepan-1-yl)phenyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxamide
SMILESO=C(Nc1ccccc1N1CCCCCC1)N1CCC2(C1)OCCO2
InChIInChI=1S/C19H27N3O3/c23-18(22-12-9-19(15-22)24-13-14-25-19)20-16-7-3-4-8-17(16)21-10-5-1-2-6-11-21/h3-4,7-8H,1-2,5-6,9-15H2,(H,20,23)
InChIKeyZJXDMWVRYMWATA-UHFFFAOYSA-N
XLogP3.05
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-1-[(2-piperidin-1-ylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122073838
N-(2-fluorophenyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 2242080
N-(2-propan-2-ylphenyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 108989738
N-(2-tert-butylphenyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 3790965
N-[2-(trifluoromethyl)phenyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 970571
N-(3-chloro-2-methylphenyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 17388082
3-amino-N-(2-piperidin-1-ylphenyl)oxolane-3-carboxamide
CID 64894020
N-(2-phenoxyphenyl)-1,5-dioxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 3268615
N-[2-(azepan-1-yl)phenyl]benzamide
CID 24652732
1-amino-N-(2-pyrrolidin-1-ylphenyl)cyclobutane-1-carboxamide
CID 81179461
N-(4-acetamidophenyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 108989746
N-(2-piperidin-1-ylphenyl)propanamide
CID 960826

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)phenyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxamide?
The IUPAC name of N-[2-(azepan-1-yl)phenyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxamide (CID 56794685) is N-[2-(azepan-1-yl)phenyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxamide.
What is the SMILES notation for N-[2-(azepan-1-yl)phenyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxamide?
The canonical SMILES for N-[2-(azepan-1-yl)phenyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxamide is O=C(Nc1ccccc1N1CCCCCC1)N1CCC2(C1)OCCO2.
What is the InChIKey of N-[2-(azepan-1-yl)phenyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxamide?
The InChIKey is ZJXDMWVRYMWATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c23-18(22-12-9-19(15-22)24-13-14-25-19)20-16-7-3-4-8-17(16)21-10-5-1-2-6-11-21/h3-4,7-8H,1-2,5-6,9-15H2,(H,20,23).
What are the key properties of N-[2-(azepan-1-yl)phenyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxamide?
N-[2-(azepan-1-yl)phenyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxamide has a molecular weight of 345.44 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)phenyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxamide is sourced from PubChem (CID 56794685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).