N,N-diethyl-4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide

C21H38N6O — CID 56739879

IUPACN,N-diethyl-4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide
SMILESCCc1nc(CN2CCN(C)C3(CCN(C(=O)N(CC)CC)CC3)C2)c(C)[nH]1
InChIInChI=1S/C21H38N6O/c1-6-19-22-17(4)18(23-19)15-25-14-13-24(5)21(16-25)9-11-27(12-10-21)20(28)26(7-2)8-3/h6-16H2,1-5H3,(H,22,23)
InChIKeyBEXOQYYHYJDSBT-UHFFFAOYSA-N
MW390.58 g/mol
LogP2.32
Rot. Bonds5

About N,N-diethyl-4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide

N,N-diethyl-4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide (PubChem CID 56739879) has the molecular formula C21H38N6O and a molecular weight of 390.58 g/mol. Its IUPAC name is N,N-diethyl-4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide
PubChem CID56739879
Molecular FormulaC21H38N6O
Molecular Weight390.58 g/mol
Exact Mass390.31
IUPAC NameN,N-diethyl-4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide
SMILESCCc1nc(CN2CCN(C)C3(CCN(C(=O)N(CC)CC)CC3)C2)c(C)[nH]1
InChIInChI=1S/C21H38N6O/c1-6-19-22-17(4)18(23-19)15-25-14-13-24(5)21(16-25)9-11-27(12-10-21)20(28)26(7-2)8-3/h6-16H2,1-5H3,(H,22,23)
InChIKeyBEXOQYYHYJDSBT-UHFFFAOYSA-N
XLogP2.32
TPSA58.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.58
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide?
The IUPAC name of N,N-diethyl-4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide (CID 56739879) is N,N-diethyl-4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide.
What is the SMILES notation for N,N-diethyl-4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide?
The canonical SMILES for N,N-diethyl-4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide is CCc1nc(CN2CCN(C)C3(CCN(C(=O)N(CC)CC)CC3)C2)c(C)[nH]1.
What is the InChIKey of N,N-diethyl-4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide?
The InChIKey is BEXOQYYHYJDSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N6O/c1-6-19-22-17(4)18(23-19)15-25-14-13-24(5)21(16-25)9-11-27(12-10-21)20(28)26(7-2)8-3/h6-16H2,1-5H3,(H,22,23).
What are the key properties of N,N-diethyl-4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide?
N,N-diethyl-4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide has a molecular weight of 390.58 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide is sourced from PubChem (CID 56739879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).