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

C30H33N3O3 — CID 10184544

IUPACN-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-naphthalen-2-yl-1,2-oxazol-5-amine
SMILESc1ccc2cc(-c3cc(N(CCCN4CCCCCC4)Cc4ccc5c(c4)OCO5)on3)ccc2c1
InChIInChI=1S/C30H33N3O3/c1-2-6-15-32(14-5-1)16-7-17-33(21-23-10-13-28-29(18-23)35-22-34-28)30-20-27(31-36-30)26-12-11-24-8-3-4-9-25(24)19-26/h3-4,8-13,18-20H,1-2,5-7,14-17,21-22H2
InChIKeyJORVBXGHQAQEEB-UHFFFAOYSA-N
MW483.61 g/mol
LogP6.50
Rot. Bonds8

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

N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-naphthalen-2-yl-1,2-oxazol-5-amine (PubChem CID 10184544) has the molecular formula C30H33N3O3 and a molecular weight of 483.61 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-naphthalen-2-yl-1,2-oxazol-5-amine.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-naphthalen-2-yl-1,2-oxazol-5-amine
PubChem CID10184544
Molecular FormulaC30H33N3O3
Molecular Weight483.61 g/mol
Exact Mass483.25
IUPAC NameN-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-naphthalen-2-yl-1,2-oxazol-5-amine
SMILESc1ccc2cc(-c3cc(N(CCCN4CCCCCC4)Cc4ccc5c(c4)OCO5)on3)ccc2c1
InChIInChI=1S/C30H33N3O3/c1-2-6-15-32(14-5-1)16-7-17-33(21-23-10-13-28-29(18-23)35-22-34-28)30-20-27(31-36-30)26-12-11-24-8-3-4-9-25(24)19-26/h3-4,8-13,18-20H,1-2,5-7,14-17,21-22H2
InChIKeyJORVBXGHQAQEEB-UHFFFAOYSA-N
XLogP6.50
TPSA50.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluorophenyl)-1,2-oxazol-5-amine
CID 12018762
N-[3-(azepan-1-yl)propyl]-3-(4-iodophenyl)-N-(naphthalen-1-ylmethyl)-1,2-oxazol-5-amine
CID 59049548
N-[3-(azepin-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-1,2-oxazol-5-amine
CID 18612656
1-[2-(1,3-benzodioxol-5-yl)ethyl]piperidine
CID 12816916
1-[3-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl-methylamino]propyl]-4-phenylpiperidine-4-carbonitrile
CID 142679559
4-N-(1,3-benzodioxol-5-ylmethyl)-6-naphthalen-2-ylpyrimidine-2,4-diamine
CID 176893682
1-[3-[4-(1,3-benzodioxol-5-yl)phenoxy]propyl]piperidine
CID 56657939
1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340
1,1-bis(naphthalen-2-ylmethyl)-3,3-bis(5-pyrrolidin-1-ylpentyl)guanidine
CID 57262817
1-[3-[4-(1,3-benzodioxol-5-yl)phenyl]propyl]-4-methylpiperazine
CID 170864258
N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 119114170
N-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl]-N-ethyl-2-(4-phenylpiperazin-1-yl)ethanamine
CID 142679665

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-naphthalen-2-yl-1,2-oxazol-5-amine?
The IUPAC name of N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-naphthalen-2-yl-1,2-oxazol-5-amine (CID 10184544) is N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-naphthalen-2-yl-1,2-oxazol-5-amine.
What is the SMILES notation for N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-naphthalen-2-yl-1,2-oxazol-5-amine?
The canonical SMILES for N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-naphthalen-2-yl-1,2-oxazol-5-amine is c1ccc2cc(-c3cc(N(CCCN4CCCCCC4)Cc4ccc5c(c4)OCO5)on3)ccc2c1.
What is the InChIKey of N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-naphthalen-2-yl-1,2-oxazol-5-amine?
The InChIKey is JORVBXGHQAQEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O3/c1-2-6-15-32(14-5-1)16-7-17-33(21-23-10-13-28-29(18-23)35-22-34-28)30-20-27(31-36-30)26-12-11-24-8-3-4-9-25(24)19-26/h3-4,8-13,18-20H,1-2,5-7,14-17,21-22H2.
What are the key properties of N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-naphthalen-2-yl-1,2-oxazol-5-amine?
N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-naphthalen-2-yl-1,2-oxazol-5-amine has a molecular weight of 483.61 g/mol, XLogP of 6.50, 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-naphthalen-2-yl-1,2-oxazol-5-amine is sourced from PubChem (CID 10184544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).