4-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperazin-2-one

C15H26N6O2 — CID 91776527

IUPAC4-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperazin-2-one
SMILESCOCCn1c(CN2CCN(C)C(=O)C2)nnc1C1CC(N)C1
InChIInChI=1S/C15H26N6O2/c1-19-3-4-20(10-14(19)22)9-13-17-18-15(11-7-12(16)8-11)21(13)5-6-23-2/h11-12H,3-10,16H2,1-2H3
InChIKeyFDLANJDTBXSBBH-UHFFFAOYSA-N
MW322.41 g/mol
LogP-0.60
Rot. Bonds6

About 4-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperazin-2-one

4-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperazin-2-one (PubChem CID 91776527) has the molecular formula C15H26N6O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 4-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperazin-2-one
PubChem CID91776527
Molecular FormulaC15H26N6O2
Molecular Weight322.41 g/mol
Exact Mass322.21
IUPAC Name4-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperazin-2-one
SMILESCOCCn1c(CN2CCN(C)C(=O)C2)nnc1C1CC(N)C1
InChIInChI=1S/C15H26N6O2/c1-19-3-4-20(10-14(19)22)9-13-17-18-15(11-7-12(16)8-11)21(13)5-6-23-2/h11-12H,3-10,16H2,1-2H3
InChIKeyFDLANJDTBXSBBH-UHFFFAOYSA-N
XLogP-0.60
TPSA89.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperazin-2-one?
The IUPAC name of 4-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperazin-2-one (CID 91776527) is 4-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperazin-2-one.
What is the SMILES notation for 4-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperazin-2-one?
The canonical SMILES for 4-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperazin-2-one is COCCn1c(CN2CCN(C)C(=O)C2)nnc1C1CC(N)C1.
What is the InChIKey of 4-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperazin-2-one?
The InChIKey is FDLANJDTBXSBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N6O2/c1-19-3-4-20(10-14(19)22)9-13-17-18-15(11-7-12(16)8-11)21(13)5-6-23-2/h11-12H,3-10,16H2,1-2H3.
What are the key properties of 4-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperazin-2-one?
4-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperazin-2-one has a molecular weight of 322.41 g/mol, XLogP of -0.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperazin-2-one is sourced from PubChem (CID 91776527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).