N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine

C22H27N3O3 — CID 11848624

IUPACN-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
SMILESCCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1OC
InChIInChI=1S/C22H27N3O3/c1-3-27-21-14-16(8-9-20(21)26-2)15-25-12-10-17(11-13-25)23-22-24-18-6-4-5-7-19(18)28-22/h4-9,14,17H,3,10-13,15H2,1-2H3,(H,23,24)
InChIKeyWUXDFTYUVPKGCE-UHFFFAOYSA-N
MW381.48 g/mol
LogP4.31
Rot. Bonds7

About N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine

N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine (PubChem CID 11848624) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
PubChem CID11848624
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC NameN-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
SMILESCCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1OC
InChIInChI=1S/C22H27N3O3/c1-3-27-21-14-16(8-9-20(21)26-2)15-25-12-10-17(11-13-25)23-22-24-18-6-4-5-7-19(18)28-22/h4-9,14,17H,3,10-13,15H2,1-2H3,(H,23,24)
InChIKeyWUXDFTYUVPKGCE-UHFFFAOYSA-N
XLogP4.31
TPSA59.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine?
The IUPAC name of N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine (CID 11848624) is N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine is CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1OC.
What is the InChIKey of N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine?
The InChIKey is WUXDFTYUVPKGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-3-27-21-14-16(8-9-20(21)26-2)15-25-12-10-17(11-13-25)23-22-24-18-6-4-5-7-19(18)28-22/h4-9,14,17H,3,10-13,15H2,1-2H3,(H,23,24).
What are the key properties of N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine?
N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine has a molecular weight of 381.48 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 11848624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).