N-[[3,5-di(propan-2-yloxy)phenyl]methyl]-N-piperidin-4-yl-5-propoxy-1,3-benzoxazol-2-amine

C28H39N3O4 — CID 69107545

IUPACN-[[3,5-di(propan-2-yloxy)phenyl]methyl]-N-piperidin-4-yl-5-propoxy-1,3-benzoxazol-2-amine
SMILESCCCOc1ccc2oc(N(Cc3cc(OC(C)C)cc(OC(C)C)c3)C3CCNCC3)nc2c1
InChIInChI=1S/C28H39N3O4/c1-6-13-32-23-7-8-27-26(17-23)30-28(35-27)31(22-9-11-29-12-10-22)18-21-14-24(33-19(2)3)16-25(15-21)34-20(4)5/h7-8,14-17,19-20,22,29H,6,9-13,18H2,1-5H3
InChIKeyXCGODCLCNUIZKE-UHFFFAOYSA-N
MW481.64 g/mol
LogP5.95
Rot. Bonds11

About N-[[3,5-di(propan-2-yloxy)phenyl]methyl]-N-piperidin-4-yl-5-propoxy-1,3-benzoxazol-2-amine

N-[[3,5-di(propan-2-yloxy)phenyl]methyl]-N-piperidin-4-yl-5-propoxy-1,3-benzoxazol-2-amine (PubChem CID 69107545) has the molecular formula C28H39N3O4 and a molecular weight of 481.64 g/mol. Its IUPAC name is N-[[3,5-di(propan-2-yloxy)phenyl]methyl]-N-piperidin-4-yl-5-propoxy-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[[3,5-di(propan-2-yloxy)phenyl]methyl]-N-piperidin-4-yl-5-propoxy-1,3-benzoxazol-2-amine
PubChem CID69107545
Molecular FormulaC28H39N3O4
Molecular Weight481.64 g/mol
Exact Mass481.29
IUPAC NameN-[[3,5-di(propan-2-yloxy)phenyl]methyl]-N-piperidin-4-yl-5-propoxy-1,3-benzoxazol-2-amine
SMILESCCCOc1ccc2oc(N(Cc3cc(OC(C)C)cc(OC(C)C)c3)C3CCNCC3)nc2c1
InChIInChI=1S/C28H39N3O4/c1-6-13-32-23-7-8-27-26(17-23)30-28(35-27)31(22-9-11-29-12-10-22)18-21-14-24(33-19(2)3)16-25(15-21)34-20(4)5/h7-8,14-17,19-20,22,29H,6,9-13,18H2,1-5H3
InChIKeyXCGODCLCNUIZKE-UHFFFAOYSA-N
XLogP5.95
TPSA68.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[3,5-di(propan-2-yloxy)phenyl]methyl]-N-piperidin-4-yl-5-propoxy-1,3-benzoxazol-2-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-di(propan-2-yloxy)phenyl]methyl]-N-piperidin-4-yl-5-propoxy-1,3-benzoxazol-2-amine?
The IUPAC name of N-[[3,5-di(propan-2-yloxy)phenyl]methyl]-N-piperidin-4-yl-5-propoxy-1,3-benzoxazol-2-amine (CID 69107545) is N-[[3,5-di(propan-2-yloxy)phenyl]methyl]-N-piperidin-4-yl-5-propoxy-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[[3,5-di(propan-2-yloxy)phenyl]methyl]-N-piperidin-4-yl-5-propoxy-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[[3,5-di(propan-2-yloxy)phenyl]methyl]-N-piperidin-4-yl-5-propoxy-1,3-benzoxazol-2-amine is CCCOc1ccc2oc(N(Cc3cc(OC(C)C)cc(OC(C)C)c3)C3CCNCC3)nc2c1.
What is the InChIKey of N-[[3,5-di(propan-2-yloxy)phenyl]methyl]-N-piperidin-4-yl-5-propoxy-1,3-benzoxazol-2-amine?
The InChIKey is XCGODCLCNUIZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O4/c1-6-13-32-23-7-8-27-26(17-23)30-28(35-27)31(22-9-11-29-12-10-22)18-21-14-24(33-19(2)3)16-25(15-21)34-20(4)5/h7-8,14-17,19-20,22,29H,6,9-13,18H2,1-5H3.
What are the key properties of N-[[3,5-di(propan-2-yloxy)phenyl]methyl]-N-piperidin-4-yl-5-propoxy-1,3-benzoxazol-2-amine?
N-[[3,5-di(propan-2-yloxy)phenyl]methyl]-N-piperidin-4-yl-5-propoxy-1,3-benzoxazol-2-amine has a molecular weight of 481.64 g/mol, XLogP of 5.95, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-di(propan-2-yloxy)phenyl]methyl]-N-piperidin-4-yl-5-propoxy-1,3-benzoxazol-2-amine is sourced from PubChem (CID 69107545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).