ethyl 4-[[4-(1,3-benzoxazol-2-ylamino)piperidin-1-yl]methyl]-2,6-diethoxybenzoate

C26H33N3O5 — CID 46882832

IUPACethyl 4-[[4-(1,3-benzoxazol-2-ylamino)piperidin-1-yl]methyl]-2,6-diethoxybenzoate
SMILESCCOC(=O)c1c(OCC)cc(CN2CCC(Nc3nc4ccccc4o3)CC2)cc1OCC
InChIInChI=1S/C26H33N3O5/c1-4-31-22-15-18(16-23(32-5-2)24(22)25(30)33-6-3)17-29-13-11-19(12-14-29)27-26-28-20-9-7-8-10-21(20)34-26/h7-10,15-16,19H,4-6,11-14,17H2,1-3H3,(H,27,28)
InChIKeyOZKJQXVQMICDTB-UHFFFAOYSA-N
MW467.57 g/mol
LogP4.88
Rot. Bonds10

About ethyl 4-[[4-(1,3-benzoxazol-2-ylamino)piperidin-1-yl]methyl]-2,6-diethoxybenzoate

ethyl 4-[[4-(1,3-benzoxazol-2-ylamino)piperidin-1-yl]methyl]-2,6-diethoxybenzoate (PubChem CID 46882832) has the molecular formula C26H33N3O5 and a molecular weight of 467.57 g/mol. Its IUPAC name is ethyl 4-[[4-(1,3-benzoxazol-2-ylamino)piperidin-1-yl]methyl]-2,6-diethoxybenzoate.

Molecular Properties

Compound Nameethyl 4-[[4-(1,3-benzoxazol-2-ylamino)piperidin-1-yl]methyl]-2,6-diethoxybenzoate
PubChem CID46882832
Molecular FormulaC26H33N3O5
Molecular Weight467.57 g/mol
Exact Mass467.24
IUPAC Nameethyl 4-[[4-(1,3-benzoxazol-2-ylamino)piperidin-1-yl]methyl]-2,6-diethoxybenzoate
SMILESCCOC(=O)c1c(OCC)cc(CN2CCC(Nc3nc4ccccc4o3)CC2)cc1OCC
InChIInChI=1S/C26H33N3O5/c1-4-31-22-15-18(16-23(32-5-2)24(22)25(30)33-6-3)17-29-13-11-19(12-14-29)27-26-28-20-9-7-8-10-21(20)34-26/h7-10,15-16,19H,4-6,11-14,17H2,1-3H3,(H,27,28)
InChIKeyOZKJQXVQMICDTB-UHFFFAOYSA-N
XLogP4.88
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
CID 24740862
methyl 2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-7-carboxylate
CID 68700460
2-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,3-benzoxazole-2,5-diamine
CID 69250718
methyl 2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-4-carboxylate
CID 66912073
2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-4-carboxamide
CID 66912430
6-chloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
CID 69252693
methyl 2-[[2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-7-yl]oxy]acetate
CID 66912180
N-[1-(cyclopropylmethyl)piperidin-4-yl]-1,3-benzoxazol-2-amine
CID 56815552
[2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-4-yl] hydrogen carbonate
CID 66912344
N-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]-5-nitro-1,3-benzoxazol-2-amine
CID 68696420
N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-5-nitro-1,3-benzoxazol-2-amine
CID 68698730
N-benzyl-2-[[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-7-carboxamide
CID 68700261

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(1,3-benzoxazol-2-ylamino)piperidin-1-yl]methyl]-2,6-diethoxybenzoate?
The IUPAC name of ethyl 4-[[4-(1,3-benzoxazol-2-ylamino)piperidin-1-yl]methyl]-2,6-diethoxybenzoate (CID 46882832) is ethyl 4-[[4-(1,3-benzoxazol-2-ylamino)piperidin-1-yl]methyl]-2,6-diethoxybenzoate.
What is the SMILES notation for ethyl 4-[[4-(1,3-benzoxazol-2-ylamino)piperidin-1-yl]methyl]-2,6-diethoxybenzoate?
The canonical SMILES for ethyl 4-[[4-(1,3-benzoxazol-2-ylamino)piperidin-1-yl]methyl]-2,6-diethoxybenzoate is CCOC(=O)c1c(OCC)cc(CN2CCC(Nc3nc4ccccc4o3)CC2)cc1OCC.
What is the InChIKey of ethyl 4-[[4-(1,3-benzoxazol-2-ylamino)piperidin-1-yl]methyl]-2,6-diethoxybenzoate?
The InChIKey is OZKJQXVQMICDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O5/c1-4-31-22-15-18(16-23(32-5-2)24(22)25(30)33-6-3)17-29-13-11-19(12-14-29)27-26-28-20-9-7-8-10-21(20)34-26/h7-10,15-16,19H,4-6,11-14,17H2,1-3H3,(H,27,28).
What are the key properties of ethyl 4-[[4-(1,3-benzoxazol-2-ylamino)piperidin-1-yl]methyl]-2,6-diethoxybenzoate?
ethyl 4-[[4-(1,3-benzoxazol-2-ylamino)piperidin-1-yl]methyl]-2,6-diethoxybenzoate has a molecular weight of 467.57 g/mol, XLogP of 4.88, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(1,3-benzoxazol-2-ylamino)piperidin-1-yl]methyl]-2,6-diethoxybenzoate is sourced from PubChem (CID 46882832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).