N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-1,2-oxazol-5-amine

C26H30ClN3O3 — CID 12018759

IUPACN-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-1,2-oxazol-5-amine
SMILESClc1ccc(-c2cc(N(CCCN3CCCCCC3)Cc3ccc4c(c3)OCO4)on2)cc1
InChIInChI=1S/C26H30ClN3O3/c27-22-9-7-21(8-10-22)23-17-26(33-28-23)30(15-5-14-29-12-3-1-2-4-13-29)18-20-6-11-24-25(16-20)32-19-31-24/h6-11,16-17H,1-5,12-15,18-19H2
InChIKeyBGBCDCFUTSISNI-UHFFFAOYSA-N
MW468.00 g/mol
LogP6.00
Rot. Bonds8

About N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-1,2-oxazol-5-amine

N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-1,2-oxazol-5-amine (PubChem CID 12018759) has the molecular formula C26H30ClN3O3 and a molecular weight of 468.00 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-1,2-oxazol-5-amine.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-1,2-oxazol-5-amine
PubChem CID12018759
Molecular FormulaC26H30ClN3O3
Molecular Weight468.00 g/mol
Exact Mass467.20
IUPAC NameN-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-1,2-oxazol-5-amine
SMILESClc1ccc(-c2cc(N(CCCN3CCCCCC3)Cc3ccc4c(c3)OCO4)on2)cc1
InChIInChI=1S/C26H30ClN3O3/c27-22-9-7-21(8-10-22)23-17-26(33-28-23)30(15-5-14-29-12-3-1-2-4-13-29)18-20-6-11-24-25(16-20)32-19-31-24/h6-11,16-17H,1-5,12-15,18-19H2
InChIKeyBGBCDCFUTSISNI-UHFFFAOYSA-N
XLogP6.00
TPSA50.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.00
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-(4-chlorophenyl)-1,2-oxazol-5-amine?
The IUPAC name of N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-1,2-oxazol-5-amine (CID 12018759) is N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-1,2-oxazol-5-amine.
What is the SMILES notation for N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-1,2-oxazol-5-amine?
The canonical SMILES for N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-1,2-oxazol-5-amine is Clc1ccc(-c2cc(N(CCCN3CCCCCC3)Cc3ccc4c(c3)OCO4)on2)cc1.
What is the InChIKey of N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-1,2-oxazol-5-amine?
The InChIKey is BGBCDCFUTSISNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O3/c27-22-9-7-21(8-10-22)23-17-26(33-28-23)30(15-5-14-29-12-3-1-2-4-13-29)18-20-6-11-24-25(16-20)32-19-31-24/h6-11,16-17H,1-5,12-15,18-19H2.
What are the key properties of N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-1,2-oxazol-5-amine?
N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-1,2-oxazol-5-amine has a molecular weight of 468.00 g/mol, XLogP of 6.00, 8 rotatable bonds, 0 hydrogen bond donors, and 6 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-(4-chlorophenyl)-1,2-oxazol-5-amine is sourced from PubChem (CID 12018759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).