2-[2-(3-aminopropoxy)-5-methoxybenzoyl]-2,5,7-triazaspiro[3.4]octan-6-one

C16H22N4O4 — CID 118770151

IUPAC2-[2-(3-aminopropoxy)-5-methoxybenzoyl]-2,5,7-triazaspiro[3.4]octan-6-one
SMILESCOc1ccc(OCCCN)c(C(=O)N2CC3(CNC(=O)N3)C2)c1
InChIInChI=1S/C16H22N4O4/c1-23-11-3-4-13(24-6-2-5-17)12(7-11)14(21)20-9-16(10-20)8-18-15(22)19-16/h3-4,7H,2,5-6,8-10,17H2,1H3,(H2,18,19,22)
InChIKeyYBJACPPAVCNGRR-UHFFFAOYSA-N
MW334.38 g/mol
LogP-0.07
Rot. Bonds6

About 2-[2-(3-aminopropoxy)-5-methoxybenzoyl]-2,5,7-triazaspiro[3.4]octan-6-one

2-[2-(3-aminopropoxy)-5-methoxybenzoyl]-2,5,7-triazaspiro[3.4]octan-6-one (PubChem CID 118770151) has the molecular formula C16H22N4O4 and a molecular weight of 334.38 g/mol. Its IUPAC name is 2-[2-(3-aminopropoxy)-5-methoxybenzoyl]-2,5,7-triazaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[2-(3-aminopropoxy)-5-methoxybenzoyl]-2,5,7-triazaspiro[3.4]octan-6-one
PubChem CID118770151
Molecular FormulaC16H22N4O4
Molecular Weight334.38 g/mol
Exact Mass334.16
IUPAC Name2-[2-(3-aminopropoxy)-5-methoxybenzoyl]-2,5,7-triazaspiro[3.4]octan-6-one
SMILESCOc1ccc(OCCCN)c(C(=O)N2CC3(CNC(=O)N3)C2)c1
InChIInChI=1S/C16H22N4O4/c1-23-11-3-4-13(24-6-2-5-17)12(7-11)14(21)20-9-16(10-20)8-18-15(22)19-16/h3-4,7H,2,5-6,8-10,17H2,1H3,(H2,18,19,22)
InChIKeyYBJACPPAVCNGRR-UHFFFAOYSA-N
XLogP-0.07
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-(3-aminopropoxy)-5-methoxybenzoyl]-2,5,7-triazaspiro[3.4]octan-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(3-aminopropoxy)-5-methoxyphenyl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone
CID 118777830
[2-(3-aminopropoxy)-5-methoxyphenyl]-[3-(2-fluorophenoxy)azetidin-1-yl]methanone
CID 118792922
2-(3-aminopropoxy)-5-methoxy-N,N-dimethylbenzamide
CID 118770535
[2-(2-aminoethoxy)-4-methoxyphenyl]-(azetidin-1-yl)methanone
CID 118773491
2-butoxy-5-methoxybenzoic acid
CID 43213162
2-(3-aminopropoxy)-N-[(1R,2R)-2-hydroxycyclohexyl]-5-methoxybenzamide
CID 118783095
1-(2-butoxy-5-methoxyphenyl)propane-1,2-dione
CID 156703603
[(3aS,6aR)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-fluoro-4-methoxyphenyl)methanone
CID 142469619
(3-aminoazetidin-1-yl)-(2,5-dimethoxyphenyl)methanone
CID 63755995
(2-fluoro-4-methoxyphenyl)-(3-hydroxy-3-propylazetidin-1-yl)methanone
CID 102883842
2-(3-aminopropoxy)-5-methoxy-N-(1-oxaspiro[4.5]decan-3-yl)benzamide
CID 118771394
2-(3-hydroxypropoxy)-5-methoxybenzoic acid
CID 60693366

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-aminopropoxy)-5-methoxybenzoyl]-2,5,7-triazaspiro[3.4]octan-6-one?
The IUPAC name of 2-[2-(3-aminopropoxy)-5-methoxybenzoyl]-2,5,7-triazaspiro[3.4]octan-6-one (CID 118770151) is 2-[2-(3-aminopropoxy)-5-methoxybenzoyl]-2,5,7-triazaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[2-(3-aminopropoxy)-5-methoxybenzoyl]-2,5,7-triazaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[2-(3-aminopropoxy)-5-methoxybenzoyl]-2,5,7-triazaspiro[3.4]octan-6-one is COc1ccc(OCCCN)c(C(=O)N2CC3(CNC(=O)N3)C2)c1.
What is the InChIKey of 2-[2-(3-aminopropoxy)-5-methoxybenzoyl]-2,5,7-triazaspiro[3.4]octan-6-one?
The InChIKey is YBJACPPAVCNGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O4/c1-23-11-3-4-13(24-6-2-5-17)12(7-11)14(21)20-9-16(10-20)8-18-15(22)19-16/h3-4,7H,2,5-6,8-10,17H2,1H3,(H2,18,19,22).
What are the key properties of 2-[2-(3-aminopropoxy)-5-methoxybenzoyl]-2,5,7-triazaspiro[3.4]octan-6-one?
2-[2-(3-aminopropoxy)-5-methoxybenzoyl]-2,5,7-triazaspiro[3.4]octan-6-one has a molecular weight of 334.38 g/mol, XLogP of -0.07, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-aminopropoxy)-5-methoxybenzoyl]-2,5,7-triazaspiro[3.4]octan-6-one is sourced from PubChem (CID 118770151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).