methyl 2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-4-carboxylate

C25H30FN3O5 — CID 66912073

IUPACmethyl 2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-4-carboxylate
SMILESCCOc1cc(CN2CCC(Nc3nc4c(C(=O)OC)cccc4o3)CC2)cc(OCC)c1F
InChIInChI=1S/C25H30FN3O5/c1-4-32-20-13-16(14-21(22(20)26)33-5-2)15-29-11-9-17(10-12-29)27-25-28-23-18(24(30)31-3)7-6-8-19(23)34-25/h6-8,13-14,17H,4-5,9-12,15H2,1-3H3,(H,27,28)
InChIKeyCCAUFUNXXZTXPF-UHFFFAOYSA-N
MW471.53 g/mol
LogP4.63
Rot. Bonds9

About methyl 2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-4-carboxylate

methyl 2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-4-carboxylate (PubChem CID 66912073) has the molecular formula C25H30FN3O5 and a molecular weight of 471.53 g/mol. Its IUPAC name is methyl 2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-4-carboxylate
PubChem CID66912073
Molecular FormulaC25H30FN3O5
Molecular Weight471.53 g/mol
Exact Mass471.22
IUPAC Namemethyl 2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-4-carboxylate
SMILESCCOc1cc(CN2CCC(Nc3nc4c(C(=O)OC)cccc4o3)CC2)cc(OCC)c1F
InChIInChI=1S/C25H30FN3O5/c1-4-32-20-13-16(14-21(22(20)26)33-5-2)15-29-11-9-17(10-12-29)27-25-28-23-18(24(30)31-3)7-6-8-19(23)34-25/h6-8,13-14,17H,4-5,9-12,15H2,1-3H3,(H,27,28)
InChIKeyCCAUFUNXXZTXPF-UHFFFAOYSA-N
XLogP4.63
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-4-carboxylate with MolForge

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Related Compounds

2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-4-carboxamide
CID 66912430
methyl 2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-7-carboxylate
CID 68700460
[2-[[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-4-yl] hydrogen carbonate
CID 66912330
[2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-4-yl] hydrogen carbonate
CID 66912344
ethyl 4-[[4-(1,3-benzoxazol-2-ylamino)piperidin-1-yl]methyl]-2,6-diethoxybenzoate
CID 46882832
methyl 5-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]pyrazine-2-carboxylate
CID 67401247
methyl 2-[[1-[[4-fluoro-3-(2-fluoroethoxy)phenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazole-7-carboxylate
CID 87543116
N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-4-nitro-1,3-benzoxazol-2-amine
CID 66912138
8-chloro-N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]quinolin-2-amine
CID 67400120
6-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]pyridine-3-carboxamide
CID 24855392
N-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
CID 24740862
N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-(4-fluorophenyl)-1,3-oxazol-2-amine
CID 25133349

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-4-carboxylate?
The IUPAC name of methyl 2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-4-carboxylate (CID 66912073) is methyl 2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-4-carboxylate?
The canonical SMILES for methyl 2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-4-carboxylate is CCOc1cc(CN2CCC(Nc3nc4c(C(=O)OC)cccc4o3)CC2)cc(OCC)c1F.
What is the InChIKey of methyl 2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-4-carboxylate?
The InChIKey is CCAUFUNXXZTXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O5/c1-4-32-20-13-16(14-21(22(20)26)33-5-2)15-29-11-9-17(10-12-29)27-25-28-23-18(24(30)31-3)7-6-8-19(23)34-25/h6-8,13-14,17H,4-5,9-12,15H2,1-3H3,(H,27,28).
What are the key properties of methyl 2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-4-carboxylate?
methyl 2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-4-carboxylate has a molecular weight of 471.53 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-4-carboxylate is sourced from PubChem (CID 66912073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).