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

C26H30ClN3O3 — CID 12018757

IUPACN-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-chlorophenyl)-1,2-oxazol-5-amine
SMILESClc1ccccc1-c1cc(N(CCCN2CCCCCC2)Cc2ccc3c(c2)OCO3)on1
InChIInChI=1S/C26H30ClN3O3/c27-22-9-4-3-8-21(22)23-17-26(33-28-23)30(15-7-14-29-12-5-1-2-6-13-29)18-20-10-11-24-25(16-20)32-19-31-24/h3-4,8-11,16-17H,1-2,5-7,12-15,18-19H2
InChIKeyFRLMPPRHWCNHEX-UHFFFAOYSA-N
MW468.00 g/mol
LogP6.00
Rot. Bonds8

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

N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-chlorophenyl)-1,2-oxazol-5-amine (PubChem CID 12018757) 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-(2-chlorophenyl)-1,2-oxazol-5-amine.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-chlorophenyl)-1,2-oxazol-5-amine
PubChem CID12018757
Molecular FormulaC26H30ClN3O3
Molecular Weight468.00 g/mol
Exact Mass467.20
IUPAC NameN-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-chlorophenyl)-1,2-oxazol-5-amine
SMILESClc1ccccc1-c1cc(N(CCCN2CCCCCC2)Cc2ccc3c(c2)OCO3)on1
InChIInChI=1S/C26H30ClN3O3/c27-22-9-4-3-8-21(22)23-17-26(33-28-23)30(15-7-14-29-12-5-1-2-6-13-29)18-20-10-11-24-25(16-20)32-19-31-24/h3-4,8-11,16-17H,1-2,5-7,12-15,18-19H2
InChIKeyFRLMPPRHWCNHEX-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-(2-chlorophenyl)-1,2-oxazol-5-amine?
The IUPAC name of N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-chlorophenyl)-1,2-oxazol-5-amine (CID 12018757) is N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-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-(2-chlorophenyl)-1,2-oxazol-5-amine?
The canonical SMILES for N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-chlorophenyl)-1,2-oxazol-5-amine is Clc1ccccc1-c1cc(N(CCCN2CCCCCC2)Cc2ccc3c(c2)OCO3)on1.
What is the InChIKey of N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-chlorophenyl)-1,2-oxazol-5-amine?
The InChIKey is FRLMPPRHWCNHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O3/c27-22-9-4-3-8-21(22)23-17-26(33-28-23)30(15-7-14-29-12-5-1-2-6-13-29)18-20-10-11-24-25(16-20)32-19-31-24/h3-4,8-11,16-17H,1-2,5-7,12-15,18-19H2.
What are the key properties of N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-chlorophenyl)-1,2-oxazol-5-amine?
N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-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-(2-chlorophenyl)-1,2-oxazol-5-amine is sourced from PubChem (CID 12018757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).