3-[3-(3-aminophenoxy)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

C16H22N4O3 — CID 94755460

IUPAC3-[3-(3-aminophenoxy)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESNc1cccc(OCCCN2C(=O)NC3(CCNCC3)C2=O)c1
InChIInChI=1S/C16H22N4O3/c17-12-3-1-4-13(11-12)23-10-2-9-20-14(21)16(19-15(20)22)5-7-18-8-6-16/h1,3-4,11,18H,2,5-10,17H2,(H,19,22)
InChIKeyKJOZKVCCNHFFLQ-UHFFFAOYSA-N
MW318.38 g/mol
LogP0.71
Rot. Bonds5

About 3-[3-(3-aminophenoxy)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

3-[3-(3-aminophenoxy)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 94755460) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is 3-[3-(3-aminophenoxy)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[3-(3-aminophenoxy)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID94755460
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name3-[3-(3-aminophenoxy)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESNc1cccc(OCCCN2C(=O)NC3(CCNCC3)C2=O)c1
InChIInChI=1S/C16H22N4O3/c17-12-3-1-4-13(11-12)23-10-2-9-20-14(21)16(19-15(20)22)5-7-18-8-6-16/h1,3-4,11,18H,2,5-10,17H2,(H,19,22)
InChIKeyKJOZKVCCNHFFLQ-UHFFFAOYSA-N
XLogP0.71
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3-aminophenoxy)ethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 43365740
3-[3-(3-methoxyphenoxy)propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 100677822
1-(3-phenoxypropyl)spiro[4H-quinoxaline-3,4'-piperidine]-2-one
CID 70714136
3-[3-(4-aminophenoxy)propyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 94755473
3-[2-(3-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 70742509
3-[3-(3,5-dimethylphenoxy)propyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione
CID 46824048
3-[3-(3-aminophenoxy)propyl]-1,3-thiazolidine-2,4-dione
CID 43365706
3-(4-hydroxybutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 62849673
3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 62849845
4-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)butanoic acid
CID 82148969
3-[2-(4-aminophenoxy)ethyl]-8-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 94755507
4-[3-(3-aminophenoxy)propyl]-3-methylpiperazin-2-one
CID 63595240

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-aminophenoxy)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[3-(3-aminophenoxy)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 94755460) is 3-[3-(3-aminophenoxy)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[3-(3-aminophenoxy)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[3-(3-aminophenoxy)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is Nc1cccc(OCCCN2C(=O)NC3(CCNCC3)C2=O)c1.
What is the InChIKey of 3-[3-(3-aminophenoxy)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is KJOZKVCCNHFFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3/c17-12-3-1-4-13(11-12)23-10-2-9-20-14(21)16(19-15(20)22)5-7-18-8-6-16/h1,3-4,11,18H,2,5-10,17H2,(H,19,22).
What are the key properties of 3-[3-(3-aminophenoxy)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
3-[3-(3-aminophenoxy)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 318.38 g/mol, XLogP of 0.71, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-aminophenoxy)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 94755460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).