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

C16H28N6O2 — CID 91765527

IUPAC1-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-4-methyl-1,4-diazepan-5-one
SMILESCOCCn1c(CN2CCC(=O)N(C)CC2)nnc1C1CC(N)C1
InChIInChI=1S/C16H28N6O2/c1-20-5-6-21(4-3-15(20)23)11-14-18-19-16(12-9-13(17)10-12)22(14)7-8-24-2/h12-13H,3-11,17H2,1-2H3
InChIKeyFBRPWWIEOLGDDT-UHFFFAOYSA-N
MW336.44 g/mol
LogP-0.21
Rot. Bonds6

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

1-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-4-methyl-1,4-diazepan-5-one (PubChem CID 91765527) has the molecular formula C16H28N6O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 1-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-4-methyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-4-methyl-1,4-diazepan-5-one
PubChem CID91765527
Molecular FormulaC16H28N6O2
Molecular Weight336.44 g/mol
Exact Mass336.23
IUPAC Name1-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-4-methyl-1,4-diazepan-5-one
SMILESCOCCn1c(CN2CCC(=O)N(C)CC2)nnc1C1CC(N)C1
InChIInChI=1S/C16H28N6O2/c1-20-5-6-21(4-3-15(20)23)11-14-18-19-16(12-9-13(17)10-12)22(14)7-8-24-2/h12-13H,3-11,17H2,1-2H3
InChIKeyFBRPWWIEOLGDDT-UHFFFAOYSA-N
XLogP-0.21
TPSA89.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-4-methyl-1,4-diazepan-5-one?
The IUPAC name of 1-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-4-methyl-1,4-diazepan-5-one (CID 91765527) is 1-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-4-methyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-4-methyl-1,4-diazepan-5-one?
The canonical SMILES for 1-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-4-methyl-1,4-diazepan-5-one is COCCn1c(CN2CCC(=O)N(C)CC2)nnc1C1CC(N)C1.
What is the InChIKey of 1-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-4-methyl-1,4-diazepan-5-one?
The InChIKey is FBRPWWIEOLGDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N6O2/c1-20-5-6-21(4-3-15(20)23)11-14-18-19-16(12-9-13(17)10-12)22(14)7-8-24-2/h12-13H,3-11,17H2,1-2H3.
What are the key properties of 1-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-4-methyl-1,4-diazepan-5-one?
1-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-4-methyl-1,4-diazepan-5-one has a molecular weight of 336.44 g/mol, XLogP of -0.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-4-methyl-1,4-diazepan-5-one is sourced from PubChem (CID 91765527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).