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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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).