8-(3-amino-5-chloro-2-methanimidoylphenyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one

C16H21ClN4O — CID 121326527

IUPAC8-(3-amino-5-chloro-2-methanimidoylphenyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one
SMILES[H]/N=C/c1c(N)cc(Cl)cc1N1CCC2(CC1)CC(=O)N(C)C2
InChIInChI=1S/C16H21ClN4O/c1-20-10-16(8-15(20)22)2-4-21(5-3-16)14-7-11(17)6-13(19)12(14)9-18/h6-7,9,18H,2-5,8,10,19H2,1H3/b18-9+
InChIKeyCYWOONIZFOWJEZ-GIJQJNRQSA-N
MW320.82 g/mol
LogP2.37
Rot. Bonds2

About 8-(3-amino-5-chloro-2-methanimidoylphenyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one

8-(3-amino-5-chloro-2-methanimidoylphenyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one (PubChem CID 121326527) has the molecular formula C16H21ClN4O and a molecular weight of 320.82 g/mol. Its IUPAC name is 8-(3-amino-5-chloro-2-methanimidoylphenyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name8-(3-amino-5-chloro-2-methanimidoylphenyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one
PubChem CID121326527
Molecular FormulaC16H21ClN4O
Molecular Weight320.82 g/mol
Exact Mass320.14
IUPAC Name8-(3-amino-5-chloro-2-methanimidoylphenyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one
SMILES[H]/N=C/c1c(N)cc(Cl)cc1N1CCC2(CC1)CC(=O)N(C)C2
InChIInChI=1S/C16H21ClN4O/c1-20-10-16(8-15(20)22)2-4-21(5-3-16)14-7-11(17)6-13(19)12(14)9-18/h6-7,9,18H,2-5,8,10,19H2,1H3/b18-9+
InChIKeyCYWOONIZFOWJEZ-GIJQJNRQSA-N
XLogP2.37
TPSA73.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 52.37
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 8-(3-amino-5-chloro-2-methanimidoylphenyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 8-(3-amino-5-chloro-2-methanimidoylphenyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one (CID 121326527) is 8-(3-amino-5-chloro-2-methanimidoylphenyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 8-(3-amino-5-chloro-2-methanimidoylphenyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 8-(3-amino-5-chloro-2-methanimidoylphenyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one is [H]/N=C/c1c(N)cc(Cl)cc1N1CCC2(CC1)CC(=O)N(C)C2.
What is the InChIKey of 8-(3-amino-5-chloro-2-methanimidoylphenyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one?
The InChIKey is CYWOONIZFOWJEZ-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H21ClN4O/c1-20-10-16(8-15(20)22)2-4-21(5-3-16)14-7-11(17)6-13(19)12(14)9-18/h6-7,9,18H,2-5,8,10,19H2,1H3/b18-9+.
What are the key properties of 8-(3-amino-5-chloro-2-methanimidoylphenyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one?
8-(3-amino-5-chloro-2-methanimidoylphenyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one has a molecular weight of 320.82 g/mol, XLogP of 2.37, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-amino-5-chloro-2-methanimidoylphenyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 121326527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).