3-[4-(2-methoxyethyl)-5-[(2-methyl-1,3-benzoxazol-6-yl)oxymethyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine

C18H23N5O3 — CID 91767780

IUPAC3-[4-(2-methoxyethyl)-5-[(2-methyl-1,3-benzoxazol-6-yl)oxymethyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
SMILESCOCCn1c(COc2ccc3nc(C)oc3c2)nnc1C1CC(N)C1
InChIInChI=1S/C18H23N5O3/c1-11-20-15-4-3-14(9-16(15)26-11)25-10-17-21-22-18(12-7-13(19)8-12)23(17)5-6-24-2/h3-4,9,12-13H,5-8,10,19H2,1-2H3
InChIKeyKEPJDCQVLXMALV-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.16
Rot. Bonds7

About 3-[4-(2-methoxyethyl)-5-[(2-methyl-1,3-benzoxazol-6-yl)oxymethyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine

3-[4-(2-methoxyethyl)-5-[(2-methyl-1,3-benzoxazol-6-yl)oxymethyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine (PubChem CID 91767780) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 3-[4-(2-methoxyethyl)-5-[(2-methyl-1,3-benzoxazol-6-yl)oxymethyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine.

Molecular Properties

Compound Name3-[4-(2-methoxyethyl)-5-[(2-methyl-1,3-benzoxazol-6-yl)oxymethyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
PubChem CID91767780
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name3-[4-(2-methoxyethyl)-5-[(2-methyl-1,3-benzoxazol-6-yl)oxymethyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
SMILESCOCCn1c(COc2ccc3nc(C)oc3c2)nnc1C1CC(N)C1
InChIInChI=1S/C18H23N5O3/c1-11-20-15-4-3-14(9-16(15)26-11)25-10-17-21-22-18(12-7-13(19)8-12)23(17)5-6-24-2/h3-4,9,12-13H,5-8,10,19H2,1-2H3
InChIKeyKEPJDCQVLXMALV-UHFFFAOYSA-N
XLogP2.16
TPSA101.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[5-(aminomethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine
CID 91790687
3-[4-ethyl-5-[(6-methyl-3-pyridinyl)oxymethyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
CID 91781413
1-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-5,6-dimethylpyridin-2-one
CID 91761993
2-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 91760991
2-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methylamino]pyridin-3-ol
CID 91797377
4-[2-[(2-methyl-1,3-benzoxazol-6-yl)oxy]ethoxy]aniline
CID 117098351
3-[4-methyl-5-[(3-phenoxyphenoxy)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
CID 91787662
6-[(4-bromophenyl)methoxy]-2-methyl-1,3-benzoxazole
CID 175639874
2-methyl-6-(3-piperazin-1-ylpropoxy)-1,3-benzoxazole
CID 154630496
3-[2-[(2-methyl-1,3-benzoxazol-6-yl)oxy]ethoxy]aniline
CID 117098348
3-[amino-(2-methyl-1,3-benzoxazol-6-yl)methyl]cyclobutan-1-amine
CID 116937388
6-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-6-ylmethoxy)-2-methyl-1,3-benzoxazole
CID 163318913

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methoxyethyl)-5-[(2-methyl-1,3-benzoxazol-6-yl)oxymethyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The IUPAC name of 3-[4-(2-methoxyethyl)-5-[(2-methyl-1,3-benzoxazol-6-yl)oxymethyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine (CID 91767780) is 3-[4-(2-methoxyethyl)-5-[(2-methyl-1,3-benzoxazol-6-yl)oxymethyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine.
What is the SMILES notation for 3-[4-(2-methoxyethyl)-5-[(2-methyl-1,3-benzoxazol-6-yl)oxymethyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The canonical SMILES for 3-[4-(2-methoxyethyl)-5-[(2-methyl-1,3-benzoxazol-6-yl)oxymethyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine is COCCn1c(COc2ccc3nc(C)oc3c2)nnc1C1CC(N)C1.
What is the InChIKey of 3-[4-(2-methoxyethyl)-5-[(2-methyl-1,3-benzoxazol-6-yl)oxymethyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The InChIKey is KEPJDCQVLXMALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-11-20-15-4-3-14(9-16(15)26-11)25-10-17-21-22-18(12-7-13(19)8-12)23(17)5-6-24-2/h3-4,9,12-13H,5-8,10,19H2,1-2H3.
What are the key properties of 3-[4-(2-methoxyethyl)-5-[(2-methyl-1,3-benzoxazol-6-yl)oxymethyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
3-[4-(2-methoxyethyl)-5-[(2-methyl-1,3-benzoxazol-6-yl)oxymethyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine has a molecular weight of 357.41 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methoxyethyl)-5-[(2-methyl-1,3-benzoxazol-6-yl)oxymethyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine is sourced from PubChem (CID 91767780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).