N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-methoxyphenyl)-1,2-oxazol-5-amine

C27H33N3O4 — CID 10276545

IUPACN-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-methoxyphenyl)-1,2-oxazol-5-amine
SMILESCOc1cccc(-c2cc(N(CCCN3CCCCCC3)Cc3ccc4c(c3)OCO4)on2)c1
InChIInChI=1S/C27H33N3O4/c1-31-23-9-6-8-22(17-23)24-18-27(34-28-24)30(15-7-14-29-12-4-2-3-5-13-29)19-21-10-11-25-26(16-21)33-20-32-25/h6,8-11,16-18H,2-5,7,12-15,19-20H2,1H3
InChIKeyDIDXZHCJRXLXDW-UHFFFAOYSA-N
MW463.58 g/mol
LogP5.35
Rot. Bonds9

About N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-methoxyphenyl)-1,2-oxazol-5-amine

N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-methoxyphenyl)-1,2-oxazol-5-amine (PubChem CID 10276545) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-methoxyphenyl)-1,2-oxazol-5-amine.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-methoxyphenyl)-1,2-oxazol-5-amine
PubChem CID10276545
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC NameN-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-methoxyphenyl)-1,2-oxazol-5-amine
SMILESCOc1cccc(-c2cc(N(CCCN3CCCCCC3)Cc3ccc4c(c3)OCO4)on2)c1
InChIInChI=1S/C27H33N3O4/c1-31-23-9-6-8-22(17-23)24-18-27(34-28-24)30(15-7-14-29-12-4-2-3-5-13-29)19-21-10-11-25-26(16-21)33-20-32-25/h6,8-11,16-18H,2-5,7,12-15,19-20H2,1H3
InChIKeyDIDXZHCJRXLXDW-UHFFFAOYSA-N
XLogP5.35
TPSA60.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-methoxyphenyl)-1,2-oxazol-5-amine?
The IUPAC name of N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-methoxyphenyl)-1,2-oxazol-5-amine (CID 10276545) is N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-methoxyphenyl)-1,2-oxazol-5-amine.
What is the SMILES notation for N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-methoxyphenyl)-1,2-oxazol-5-amine?
The canonical SMILES for N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-methoxyphenyl)-1,2-oxazol-5-amine is COc1cccc(-c2cc(N(CCCN3CCCCCC3)Cc3ccc4c(c3)OCO4)on2)c1.
What is the InChIKey of N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-methoxyphenyl)-1,2-oxazol-5-amine?
The InChIKey is DIDXZHCJRXLXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-31-23-9-6-8-22(17-23)24-18-27(34-28-24)30(15-7-14-29-12-4-2-3-5-13-29)19-21-10-11-25-26(16-21)33-20-32-25/h6,8-11,16-18H,2-5,7,12-15,19-20H2,1H3.
What are the key properties of N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-methoxyphenyl)-1,2-oxazol-5-amine?
N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-methoxyphenyl)-1,2-oxazol-5-amine has a molecular weight of 463.58 g/mol, XLogP of 5.35, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-methoxyphenyl)-1,2-oxazol-5-amine is sourced from PubChem (CID 10276545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).