1-[6-(3-amino-5-chloro-2-methanimidoylphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]ethanone

C14H17ClN4O — CID 121326934

IUPAC1-[6-(3-amino-5-chloro-2-methanimidoylphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]ethanone
SMILES[H]/N=C/c1c(N)cc(Cl)cc1N1CC2(CN(C(C)=O)C2)C1
InChIInChI=1S/C14H17ClN4O/c1-9(20)18-5-14(6-18)7-19(8-14)13-3-10(15)2-12(17)11(13)4-16/h2-4,16H,5-8,17H2,1H3/b16-4+
InChIKeyTYWWQGHPUGSZSJ-AYSLTRBKSA-N
MW292.77 g/mol
LogP1.59
Rot. Bonds2

About 1-[6-(3-amino-5-chloro-2-methanimidoylphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]ethanone

1-[6-(3-amino-5-chloro-2-methanimidoylphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]ethanone (PubChem CID 121326934) has the molecular formula C14H17ClN4O and a molecular weight of 292.77 g/mol. Its IUPAC name is 1-[6-(3-amino-5-chloro-2-methanimidoylphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]ethanone.

Molecular Properties

Compound Name1-[6-(3-amino-5-chloro-2-methanimidoylphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]ethanone
PubChem CID121326934
Molecular FormulaC14H17ClN4O
Molecular Weight292.77 g/mol
Exact Mass292.11
IUPAC Name1-[6-(3-amino-5-chloro-2-methanimidoylphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]ethanone
SMILES[H]/N=C/c1c(N)cc(Cl)cc1N1CC2(CN(C(C)=O)C2)C1
InChIInChI=1S/C14H17ClN4O/c1-9(20)18-5-14(6-18)7-19(8-14)13-3-10(15)2-12(17)11(13)4-16/h2-4,16H,5-8,17H2,1H3/b16-4+
InChIKeyTYWWQGHPUGSZSJ-AYSLTRBKSA-N
XLogP1.59
TPSA73.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-amino-5-chloro-2-methanimidoylphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]ethanone?
The IUPAC name of 1-[6-(3-amino-5-chloro-2-methanimidoylphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]ethanone (CID 121326934) is 1-[6-(3-amino-5-chloro-2-methanimidoylphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]ethanone.
What is the SMILES notation for 1-[6-(3-amino-5-chloro-2-methanimidoylphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]ethanone?
The canonical SMILES for 1-[6-(3-amino-5-chloro-2-methanimidoylphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]ethanone is [H]/N=C/c1c(N)cc(Cl)cc1N1CC2(CN(C(C)=O)C2)C1.
What is the InChIKey of 1-[6-(3-amino-5-chloro-2-methanimidoylphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]ethanone?
The InChIKey is TYWWQGHPUGSZSJ-AYSLTRBKSA-N. The full InChI is InChI=1S/C14H17ClN4O/c1-9(20)18-5-14(6-18)7-19(8-14)13-3-10(15)2-12(17)11(13)4-16/h2-4,16H,5-8,17H2,1H3/b16-4+.
What are the key properties of 1-[6-(3-amino-5-chloro-2-methanimidoylphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]ethanone?
1-[6-(3-amino-5-chloro-2-methanimidoylphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]ethanone has a molecular weight of 292.77 g/mol, XLogP of 1.59, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-amino-5-chloro-2-methanimidoylphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]ethanone is sourced from PubChem (CID 121326934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).