2-[4-[2-(1,3-dioxan-2-yl)ethyl]-1,4-diazepan-1-yl]-1,3-benzoxazole

C18H25N3O3 — CID 171912728

IUPAC2-[4-[2-(1,3-dioxan-2-yl)ethyl]-1,4-diazepan-1-yl]-1,3-benzoxazole
SMILESc1ccc2oc(N3CCCN(CCC4OCCCO4)CC3)nc2c1
InChIInChI=1S/C18H25N3O3/c1-2-6-16-15(5-1)19-18(24-16)21-9-3-8-20(11-12-21)10-7-17-22-13-4-14-23-17/h1-2,5-6,17H,3-4,7-14H2
InChIKeyPRCBJDPPGNBSBK-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.49
Rot. Bonds4

About 2-[4-[2-(1,3-dioxan-2-yl)ethyl]-1,4-diazepan-1-yl]-1,3-benzoxazole

2-[4-[2-(1,3-dioxan-2-yl)ethyl]-1,4-diazepan-1-yl]-1,3-benzoxazole (PubChem CID 171912728) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-[4-[2-(1,3-dioxan-2-yl)ethyl]-1,4-diazepan-1-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[2-(1,3-dioxan-2-yl)ethyl]-1,4-diazepan-1-yl]-1,3-benzoxazole
PubChem CID171912728
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name2-[4-[2-(1,3-dioxan-2-yl)ethyl]-1,4-diazepan-1-yl]-1,3-benzoxazole
SMILESc1ccc2oc(N3CCCN(CCC4OCCCO4)CC3)nc2c1
InChIInChI=1S/C18H25N3O3/c1-2-6-16-15(5-1)19-18(24-16)21-9-3-8-20(11-12-21)10-7-17-22-13-4-14-23-17/h1-2,5-6,17H,3-4,7-14H2
InChIKeyPRCBJDPPGNBSBK-UHFFFAOYSA-N
XLogP2.49
TPSA50.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1,3-dioxan-2-yl)ethyl]-1,4-diazepan-1-yl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[2-(1,3-dioxan-2-yl)ethyl]-1,4-diazepan-1-yl]-1,3-benzoxazole (CID 171912728) is 2-[4-[2-(1,3-dioxan-2-yl)ethyl]-1,4-diazepan-1-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[2-(1,3-dioxan-2-yl)ethyl]-1,4-diazepan-1-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[2-(1,3-dioxan-2-yl)ethyl]-1,4-diazepan-1-yl]-1,3-benzoxazole is c1ccc2oc(N3CCCN(CCC4OCCCO4)CC3)nc2c1.
What is the InChIKey of 2-[4-[2-(1,3-dioxan-2-yl)ethyl]-1,4-diazepan-1-yl]-1,3-benzoxazole?
The InChIKey is PRCBJDPPGNBSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-2-6-16-15(5-1)19-18(24-16)21-9-3-8-20(11-12-21)10-7-17-22-13-4-14-23-17/h1-2,5-6,17H,3-4,7-14H2.
What are the key properties of 2-[4-[2-(1,3-dioxan-2-yl)ethyl]-1,4-diazepan-1-yl]-1,3-benzoxazole?
2-[4-[2-(1,3-dioxan-2-yl)ethyl]-1,4-diazepan-1-yl]-1,3-benzoxazole has a molecular weight of 331.42 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1,3-dioxan-2-yl)ethyl]-1,4-diazepan-1-yl]-1,3-benzoxazole is sourced from PubChem (CID 171912728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).