1-amino-8-(3-amino-5-chloro-2-methanimidoylphenyl)-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C17H23ClN6O3 — CID 121325924

IUPAC1-amino-8-(3-amino-5-chloro-2-methanimidoylphenyl)-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILES[H]/N=C/c1c(N)cc(Cl)cc1N1CCC2(CC1)C(=O)N(CCOC)C(=O)N2N
InChIInChI=1S/C17H23ClN6O3/c1-27-7-6-23-15(25)17(24(21)16(23)26)2-4-22(5-3-17)14-9-11(18)8-13(20)12(14)10-19/h8-10,19H,2-7,20-21H2,1H3/b19-10+
InChIKeyMQRLGGWGWUEJOG-VXLYETTFSA-N
MW394.86 g/mol
LogP1.04
Rot. Bonds5

About 1-amino-8-(3-amino-5-chloro-2-methanimidoylphenyl)-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

1-amino-8-(3-amino-5-chloro-2-methanimidoylphenyl)-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 121325924) has the molecular formula C17H23ClN6O3 and a molecular weight of 394.86 g/mol. Its IUPAC name is 1-amino-8-(3-amino-5-chloro-2-methanimidoylphenyl)-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name1-amino-8-(3-amino-5-chloro-2-methanimidoylphenyl)-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID121325924
Molecular FormulaC17H23ClN6O3
Molecular Weight394.86 g/mol
Exact Mass394.15
IUPAC Name1-amino-8-(3-amino-5-chloro-2-methanimidoylphenyl)-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILES[H]/N=C/c1c(N)cc(Cl)cc1N1CCC2(CC1)C(=O)N(CCOC)C(=O)N2N
InChIInChI=1S/C17H23ClN6O3/c1-27-7-6-23-15(25)17(24(21)16(23)26)2-4-22(5-3-17)14-9-11(18)8-13(20)12(14)10-19/h8-10,19H,2-7,20-21H2,1H3/b19-10+
InChIKeyMQRLGGWGWUEJOG-VXLYETTFSA-N
XLogP1.04
TPSA128.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-amino-8-(3-amino-5-chloro-2-methanimidoylphenyl)-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 1-amino-8-(3-amino-5-chloro-2-methanimidoylphenyl)-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 121325924) is 1-amino-8-(3-amino-5-chloro-2-methanimidoylphenyl)-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 1-amino-8-(3-amino-5-chloro-2-methanimidoylphenyl)-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 1-amino-8-(3-amino-5-chloro-2-methanimidoylphenyl)-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is [H]/N=C/c1c(N)cc(Cl)cc1N1CCC2(CC1)C(=O)N(CCOC)C(=O)N2N.
What is the InChIKey of 1-amino-8-(3-amino-5-chloro-2-methanimidoylphenyl)-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is MQRLGGWGWUEJOG-VXLYETTFSA-N. The full InChI is InChI=1S/C17H23ClN6O3/c1-27-7-6-23-15(25)17(24(21)16(23)26)2-4-22(5-3-17)14-9-11(18)8-13(20)12(14)10-19/h8-10,19H,2-7,20-21H2,1H3/b19-10+.
What are the key properties of 1-amino-8-(3-amino-5-chloro-2-methanimidoylphenyl)-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
1-amino-8-(3-amino-5-chloro-2-methanimidoylphenyl)-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 394.86 g/mol, XLogP of 1.04, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-8-(3-amino-5-chloro-2-methanimidoylphenyl)-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 121325924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).