N-[2-[2-[4-(1,3-benzodioxol-5-yl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethyl]butan-1-amine

C23H26N2O3 — CID 143186033

IUPACN-[2-[2-[4-(1,3-benzodioxol-5-yl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethyl]butan-1-amine
SMILESCCCCNCCc1nc(-c2ccc(-c3ccc4c(c3)OCO4)cc2)oc1C
InChIInChI=1S/C23H26N2O3/c1-3-4-12-24-13-11-20-16(2)28-23(25-20)18-7-5-17(6-8-18)19-9-10-21-22(14-19)27-15-26-21/h5-10,14,24H,3-4,11-13,15H2,1-2H3
InChIKeyMSOJDRTVBPUSQR-UHFFFAOYSA-N
MW378.47 g/mol
LogP4.98
Rot. Bonds8

About N-[2-[2-[4-(1,3-benzodioxol-5-yl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethyl]butan-1-amine

N-[2-[2-[4-(1,3-benzodioxol-5-yl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethyl]butan-1-amine (PubChem CID 143186033) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is N-[2-[2-[4-(1,3-benzodioxol-5-yl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethyl]butan-1-amine.

Molecular Properties

Compound NameN-[2-[2-[4-(1,3-benzodioxol-5-yl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethyl]butan-1-amine
PubChem CID143186033
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC NameN-[2-[2-[4-(1,3-benzodioxol-5-yl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethyl]butan-1-amine
SMILESCCCCNCCc1nc(-c2ccc(-c3ccc4c(c3)OCO4)cc2)oc1C
InChIInChI=1S/C23H26N2O3/c1-3-4-12-24-13-11-20-16(2)28-23(25-20)18-7-5-17(6-8-18)19-9-10-21-22(14-19)27-15-26-21/h5-10,14,24H,3-4,11-13,15H2,1-2H3
InChIKeyMSOJDRTVBPUSQR-UHFFFAOYSA-N
XLogP4.98
TPSA56.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[2-[2-[4-(1,3-benzodioxol-5-yl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethyl]butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 110641097
2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]acetonitrile
CID 82084841
2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-N-methoxyacetamide
CID 110611849
2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-N-(4-methoxybutyl)acetamide
CID 110610249
N-(1,3-benzodioxol-5-yl)-2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]acetamide
CID 110371664
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]acetamide
CID 110410385
2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-N-pyrimidin-2-ylacetamide
CID 110676935
2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-1-pyrrolidin-1-ylethanone
CID 110407009
2-(4-tert-butylphenyl)-5-methyl-4-propyl-1,3-oxazole
CID 59026488
N-(1,3-benzodioxol-5-ylmethyl)butan-1-amine
CID 4721993
7-[2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]hept-5-ynoic acid
CID 18760357
CID 163440617
CID 163440617

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-(1,3-benzodioxol-5-yl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethyl]butan-1-amine?
The IUPAC name of N-[2-[2-[4-(1,3-benzodioxol-5-yl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethyl]butan-1-amine (CID 143186033) is N-[2-[2-[4-(1,3-benzodioxol-5-yl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethyl]butan-1-amine.
What is the SMILES notation for N-[2-[2-[4-(1,3-benzodioxol-5-yl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethyl]butan-1-amine?
The canonical SMILES for N-[2-[2-[4-(1,3-benzodioxol-5-yl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethyl]butan-1-amine is CCCCNCCc1nc(-c2ccc(-c3ccc4c(c3)OCO4)cc2)oc1C.
What is the InChIKey of N-[2-[2-[4-(1,3-benzodioxol-5-yl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethyl]butan-1-amine?
The InChIKey is MSOJDRTVBPUSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-3-4-12-24-13-11-20-16(2)28-23(25-20)18-7-5-17(6-8-18)19-9-10-21-22(14-19)27-15-26-21/h5-10,14,24H,3-4,11-13,15H2,1-2H3.
What are the key properties of N-[2-[2-[4-(1,3-benzodioxol-5-yl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethyl]butan-1-amine?
N-[2-[2-[4-(1,3-benzodioxol-5-yl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethyl]butan-1-amine has a molecular weight of 378.47 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[4-(1,3-benzodioxol-5-yl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethyl]butan-1-amine is sourced from PubChem (CID 143186033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).