3-[4-ethyl-5-[(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine

C20H29N5O2 — CID 91790909

IUPAC3-[4-ethyl-5-[(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
SMILESCCn1c(CN2CCCOc3c(cccc3OC)C2)nnc1C1CC(N)C1
InChIInChI=1S/C20H29N5O2/c1-3-25-18(22-23-20(25)15-10-16(21)11-15)13-24-8-5-9-27-19-14(12-24)6-4-7-17(19)26-2/h4,6-7,15-16H,3,5,8-13,21H2,1-2H3
InChIKeySXJYANMQMJBEIF-UHFFFAOYSA-N
MW371.49 g/mol
LogP2.30
Rot. Bonds5

About 3-[4-ethyl-5-[(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine

3-[4-ethyl-5-[(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine (PubChem CID 91790909) has the molecular formula C20H29N5O2 and a molecular weight of 371.49 g/mol. Its IUPAC name is 3-[4-ethyl-5-[(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine.

Molecular Properties

Compound Name3-[4-ethyl-5-[(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
PubChem CID91790909
Molecular FormulaC20H29N5O2
Molecular Weight371.49 g/mol
Exact Mass371.23
IUPAC Name3-[4-ethyl-5-[(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
SMILESCCn1c(CN2CCCOc3c(cccc3OC)C2)nnc1C1CC(N)C1
InChIInChI=1S/C20H29N5O2/c1-3-25-18(22-23-20(25)15-10-16(21)11-15)13-24-8-5-9-27-19-14(12-24)6-4-7-17(19)26-2/h4,6-7,15-16H,3,5,8-13,21H2,1-2H3
InChIKeySXJYANMQMJBEIF-UHFFFAOYSA-N
XLogP2.30
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-ethyl-5-[(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The IUPAC name of 3-[4-ethyl-5-[(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine (CID 91790909) is 3-[4-ethyl-5-[(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine.
What is the SMILES notation for 3-[4-ethyl-5-[(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The canonical SMILES for 3-[4-ethyl-5-[(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine is CCn1c(CN2CCCOc3c(cccc3OC)C2)nnc1C1CC(N)C1.
What is the InChIKey of 3-[4-ethyl-5-[(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The InChIKey is SXJYANMQMJBEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2/c1-3-25-18(22-23-20(25)15-10-16(21)11-15)13-24-8-5-9-27-19-14(12-24)6-4-7-17(19)26-2/h4,6-7,15-16H,3,5,8-13,21H2,1-2H3.
What are the key properties of 3-[4-ethyl-5-[(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
3-[4-ethyl-5-[(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine has a molecular weight of 371.49 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-ethyl-5-[(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine is sourced from PubChem (CID 91790909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).