N'-(3-amino-2,2-dimethylpropyl)-N-[4-(dimethylamino)phenyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboximidamide

C27H39N7O — CID 134121905

IUPACN'-(3-amino-2,2-dimethylpropyl)-N-[4-(dimethylamino)phenyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboximidamide
SMILESCN(C)c1ccc(N/C(=N/CC(C)(C)CN)N2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1
InChIInChI=1S/C27H39N7O/c1-26(2,18-28)19-29-25(31-21-10-12-22(13-11-21)32(3)4)33-16-14-27(15-17-33)24(35)30-20-34(27)23-8-6-5-7-9-23/h5-13H,14-20,28H2,1-4H3,(H,29,31)(H,30,35)
InChIKeyCXSCLYHXVBKWFZ-UHFFFAOYSA-N
MW477.66 g/mol
LogP2.93
Rot. Bonds6

About N'-(3-amino-2,2-dimethylpropyl)-N-[4-(dimethylamino)phenyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboximidamide

N'-(3-amino-2,2-dimethylpropyl)-N-[4-(dimethylamino)phenyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboximidamide (PubChem CID 134121905) has the molecular formula C27H39N7O and a molecular weight of 477.66 g/mol. Its IUPAC name is N'-(3-amino-2,2-dimethylpropyl)-N-[4-(dimethylamino)phenyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboximidamide.

Molecular Properties

Compound NameN'-(3-amino-2,2-dimethylpropyl)-N-[4-(dimethylamino)phenyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboximidamide
PubChem CID134121905
Molecular FormulaC27H39N7O
Molecular Weight477.66 g/mol
Exact Mass477.32
IUPAC NameN'-(3-amino-2,2-dimethylpropyl)-N-[4-(dimethylamino)phenyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboximidamide
SMILESCN(C)c1ccc(N/C(=N/CC(C)(C)CN)N2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1
InChIInChI=1S/C27H39N7O/c1-26(2,18-28)19-29-25(31-21-10-12-22(13-11-21)32(3)4)33-16-14-27(15-17-33)24(35)30-20-34(27)23-8-6-5-7-9-23/h5-13H,14-20,28H2,1-4H3,(H,29,31)(H,30,35)
InChIKeyCXSCLYHXVBKWFZ-UHFFFAOYSA-N
XLogP2.93
TPSA89.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.66
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(3-amino-2,2-dimethylpropyl)-N-[4-(dimethylamino)phenyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboximidamide?
The IUPAC name of N'-(3-amino-2,2-dimethylpropyl)-N-[4-(dimethylamino)phenyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboximidamide (CID 134121905) is N'-(3-amino-2,2-dimethylpropyl)-N-[4-(dimethylamino)phenyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboximidamide.
What is the SMILES notation for N'-(3-amino-2,2-dimethylpropyl)-N-[4-(dimethylamino)phenyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboximidamide?
The canonical SMILES for N'-(3-amino-2,2-dimethylpropyl)-N-[4-(dimethylamino)phenyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboximidamide is CN(C)c1ccc(N/C(=N/CC(C)(C)CN)N2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1.
What is the InChIKey of N'-(3-amino-2,2-dimethylpropyl)-N-[4-(dimethylamino)phenyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboximidamide?
The InChIKey is CXSCLYHXVBKWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N7O/c1-26(2,18-28)19-29-25(31-21-10-12-22(13-11-21)32(3)4)33-16-14-27(15-17-33)24(35)30-20-34(27)23-8-6-5-7-9-23/h5-13H,14-20,28H2,1-4H3,(H,29,31)(H,30,35).
What are the key properties of N'-(3-amino-2,2-dimethylpropyl)-N-[4-(dimethylamino)phenyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboximidamide?
N'-(3-amino-2,2-dimethylpropyl)-N-[4-(dimethylamino)phenyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboximidamide has a molecular weight of 477.66 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-amino-2,2-dimethylpropyl)-N-[4-(dimethylamino)phenyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboximidamide is sourced from PubChem (CID 134121905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).