N-[1-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine

C24H31N3O3 — CID 24740752

IUPACN-[1-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
SMILESCOc1ccc(CN2CCC(Nc3nc4ccccc4o3)CC2)cc1OCC(C)C
InChIInChI=1S/C24H31N3O3/c1-17(2)16-29-23-14-18(8-9-22(23)28-3)15-27-12-10-19(11-13-27)25-24-26-20-6-4-5-7-21(20)30-24/h4-9,14,17,19H,10-13,15-16H2,1-3H3,(H,25,26)
InChIKeyPEEULTQGCKYEQB-UHFFFAOYSA-N
MW409.53 g/mol
LogP4.95
Rot. Bonds8

About N-[1-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine

N-[1-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine (PubChem CID 24740752) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is N-[1-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[1-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
PubChem CID24740752
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC NameN-[1-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
SMILESCOc1ccc(CN2CCC(Nc3nc4ccccc4o3)CC2)cc1OCC(C)C
InChIInChI=1S/C24H31N3O3/c1-17(2)16-29-23-14-18(8-9-22(23)28-3)15-27-12-10-19(11-13-27)25-24-26-20-6-4-5-7-21(20)30-24/h4-9,14,17,19H,10-13,15-16H2,1-3H3,(H,25,26)
InChIKeyPEEULTQGCKYEQB-UHFFFAOYSA-N
XLogP4.95
TPSA59.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine?
The IUPAC name of N-[1-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine (CID 24740752) is N-[1-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[1-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[1-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine is COc1ccc(CN2CCC(Nc3nc4ccccc4o3)CC2)cc1OCC(C)C.
What is the InChIKey of N-[1-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine?
The InChIKey is PEEULTQGCKYEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-17(2)16-29-23-14-18(8-9-22(23)28-3)15-27-12-10-19(11-13-27)25-24-26-20-6-4-5-7-21(20)30-24/h4-9,14,17,19H,10-13,15-16H2,1-3H3,(H,25,26).
What are the key properties of N-[1-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine?
N-[1-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine has a molecular weight of 409.53 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 24740752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).