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

C28H29N3O5 — CID 18612656

IUPACN-[3-(azepin-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-1,2-oxazol-5-amine
SMILESCOc1ccc(-c2cc(N(CCCN3C=CC=CC=C3)Cc3ccc4c(c3)OCO4)on2)cc1OC
InChIInChI=1S/C28H29N3O5/c1-32-24-11-9-22(17-26(24)33-2)23-18-28(36-29-23)31(15-7-14-30-12-5-3-4-6-13-30)19-21-8-10-25-27(16-21)35-20-34-25/h3-6,8-13,16-18H,7,14-15,19-20H2,1-2H3
InChIKeyILRUHHJTTMXJDX-UHFFFAOYSA-N
MW487.56 g/mol
LogP5.38
Rot. Bonds10

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

N-[3-(azepin-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-1,2-oxazol-5-amine (PubChem CID 18612656) has the molecular formula C28H29N3O5 and a molecular weight of 487.56 g/mol. Its IUPAC name is N-[3-(azepin-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-1,2-oxazol-5-amine.

Molecular Properties

Compound NameN-[3-(azepin-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-1,2-oxazol-5-amine
PubChem CID18612656
Molecular FormulaC28H29N3O5
Molecular Weight487.56 g/mol
Exact Mass487.21
IUPAC NameN-[3-(azepin-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-1,2-oxazol-5-amine
SMILESCOc1ccc(-c2cc(N(CCCN3C=CC=CC=C3)Cc3ccc4c(c3)OCO4)on2)cc1OC
InChIInChI=1S/C28H29N3O5/c1-32-24-11-9-22(17-26(24)33-2)23-18-28(36-29-23)31(15-7-14-30-12-5-3-4-6-13-30)19-21-8-10-25-27(16-21)35-20-34-25/h3-6,8-13,16-18H,7,14-15,19-20H2,1-2H3
InChIKeyILRUHHJTTMXJDX-UHFFFAOYSA-N
XLogP5.38
TPSA69.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.56
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-(azepin-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-1,2-oxazol-5-amine?
The IUPAC name of N-[3-(azepin-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-1,2-oxazol-5-amine (CID 18612656) is N-[3-(azepin-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-1,2-oxazol-5-amine.
What is the SMILES notation for N-[3-(azepin-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-1,2-oxazol-5-amine?
The canonical SMILES for N-[3-(azepin-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-1,2-oxazol-5-amine is COc1ccc(-c2cc(N(CCCN3C=CC=CC=C3)Cc3ccc4c(c3)OCO4)on2)cc1OC.
What is the InChIKey of N-[3-(azepin-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-1,2-oxazol-5-amine?
The InChIKey is ILRUHHJTTMXJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O5/c1-32-24-11-9-22(17-26(24)33-2)23-18-28(36-29-23)31(15-7-14-30-12-5-3-4-6-13-30)19-21-8-10-25-27(16-21)35-20-34-25/h3-6,8-13,16-18H,7,14-15,19-20H2,1-2H3.
What are the key properties of N-[3-(azepin-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-1,2-oxazol-5-amine?
N-[3-(azepin-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-1,2-oxazol-5-amine has a molecular weight of 487.56 g/mol, XLogP of 5.38, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepin-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-1,2-oxazol-5-amine is sourced from PubChem (CID 18612656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).