N-(3-bromophenyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropanamide

C16H19BrN2O4 — CID 108950076

IUPACN-(3-bromophenyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropanamide
SMILESO=C(CC(=O)N1CCC2(CC1)OCCO2)Nc1cccc(Br)c1
InChIInChI=1S/C16H19BrN2O4/c17-12-2-1-3-13(10-12)18-14(20)11-15(21)19-6-4-16(5-7-19)22-8-9-23-16/h1-3,10H,4-9,11H2,(H,18,20)
InChIKeyWBXJKRDMFSAPPP-UHFFFAOYSA-N
MW383.24 g/mol
LogP2.14
Rot. Bonds3

About N-(3-bromophenyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropanamide

N-(3-bromophenyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropanamide (PubChem CID 108950076) has the molecular formula C16H19BrN2O4 and a molecular weight of 383.24 g/mol. Its IUPAC name is N-(3-bromophenyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropanamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropanamide
PubChem CID108950076
Molecular FormulaC16H19BrN2O4
Molecular Weight383.24 g/mol
Exact Mass382.05
IUPAC NameN-(3-bromophenyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropanamide
SMILESO=C(CC(=O)N1CCC2(CC1)OCCO2)Nc1cccc(Br)c1
InChIInChI=1S/C16H19BrN2O4/c17-12-2-1-3-13(10-12)18-14(20)11-15(21)19-6-4-16(5-7-19)22-8-9-23-16/h1-3,10H,4-9,11H2,(H,18,20)
InChIKeyWBXJKRDMFSAPPP-UHFFFAOYSA-N
XLogP2.14
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.24
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(3-bromophenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoacetamide
CID 108986017
N-(3,4-difluorophenyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropanamide
CID 108950105
N-(2-bromophenyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropanamide
CID 108950075
N-(1,3-benzodioxol-5-yl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropanamide
CID 108950080
N-(2,6-difluorophenyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropanamide
CID 108950104
N-(3-bromophenyl)-3-(4-methylpiperidin-1-yl)-3-oxopropanamide
CID 108942837
N-(3-chlorophenyl)-3-morpholin-4-yl-3-oxopropanamide
CID 108943524
N-(3-acetylphenyl)-3-oxo-3-piperidin-1-ylpropanamide
CID 108942443
methyl 3-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]amino]benzoate
CID 109003312
N'-(3-bromophenyl)-N-phenylpropanediamide
CID 108952873
3-(azepan-1-yl)-N-(3-chlorophenyl)-3-oxopropanamide
CID 108952689
N-(3-bromophenyl)-2-(morpholin-4-ylamino)acetamide
CID 83021926

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropanamide?
The IUPAC name of N-(3-bromophenyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropanamide (CID 108950076) is N-(3-bromophenyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropanamide.
What is the SMILES notation for N-(3-bromophenyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropanamide?
The canonical SMILES for N-(3-bromophenyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropanamide is O=C(CC(=O)N1CCC2(CC1)OCCO2)Nc1cccc(Br)c1.
What is the InChIKey of N-(3-bromophenyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropanamide?
The InChIKey is WBXJKRDMFSAPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O4/c17-12-2-1-3-13(10-12)18-14(20)11-15(21)19-6-4-16(5-7-19)22-8-9-23-16/h1-3,10H,4-9,11H2,(H,18,20).
What are the key properties of N-(3-bromophenyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropanamide?
N-(3-bromophenyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropanamide has a molecular weight of 383.24 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropanamide is sourced from PubChem (CID 108950076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).