3-[[2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-5-yl]oxy]propane-1,2-diol

C30H38N4O6 — CID 66912188

IUPAC3-[[2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-5-yl]oxy]propane-1,2-diol
SMILESCCOc1cc(CN2CCC(Nc3nc4cc(OCC(O)CO)ccc4o3)CC2)cc(OCC)c1-n1cccc1
InChIInChI=1S/C30H38N4O6/c1-3-37-27-15-21(16-28(38-4-2)29(27)34-11-5-6-12-34)18-33-13-9-22(10-14-33)31-30-32-25-17-24(7-8-26(25)40-30)39-20-23(36)19-35/h5-8,11-12,15-17,22-23,35-36H,3-4,9-10,13-14,18-20H2,1-2H3,(H,31,32)
InChIKeyNBGJEXDFUPHQKL-UHFFFAOYSA-N
MW550.66 g/mol
LogP4.22
Rot. Bonds13

About 3-[[2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-5-yl]oxy]propane-1,2-diol

3-[[2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-5-yl]oxy]propane-1,2-diol (PubChem CID 66912188) has the molecular formula C30H38N4O6 and a molecular weight of 550.66 g/mol. Its IUPAC name is 3-[[2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-5-yl]oxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[[2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-5-yl]oxy]propane-1,2-diol
PubChem CID66912188
Molecular FormulaC30H38N4O6
Molecular Weight550.66 g/mol
Exact Mass550.28
IUPAC Name3-[[2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-5-yl]oxy]propane-1,2-diol
SMILESCCOc1cc(CN2CCC(Nc3nc4cc(OCC(O)CO)ccc4o3)CC2)cc(OCC)c1-n1cccc1
InChIInChI=1S/C30H38N4O6/c1-3-37-27-15-21(16-28(38-4-2)29(27)34-11-5-6-12-34)18-33-13-9-22(10-14-33)31-30-32-25-17-24(7-8-26(25)40-30)39-20-23(36)19-35/h5-8,11-12,15-17,22-23,35-36H,3-4,9-10,13-14,18-20H2,1-2H3,(H,31,32)
InChIKeyNBGJEXDFUPHQKL-UHFFFAOYSA-N
XLogP4.22
TPSA114.38 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.66
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

2-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,3-benzoxazole-2,5-diamine
CID 69250718
N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-5-nitro-1,3-benzoxazol-2-amine
CID 68698730
6-chloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
CID 69252693
N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-5-ethylsulfonyl-1,3-benzoxazol-2-amine;5-ethylsulfonyl-N-piperidin-4-yl-1,3-benzoxazol-2-amine
CID 69254963
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
[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-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-4-nitro-1,3-benzoxazol-2-amine
CID 66912138
3-[[6-[[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]amino]-3-pyridinyl]oxy]propane-1,2-diol
CID 67399652
N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-[3-(1,2,4-triazol-1-yl)propoxy]-1,3-benzoxazol-2-amine
CID 66912262
ethyl 4-[[4-(1,3-benzoxazol-2-ylamino)piperidin-1-yl]methyl]-2,6-diethoxybenzoate
CID 46882832
2-[[2-[[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazol-5-yl]oxy]acetamide
CID 66912229
2,5,6-trichloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]pyrimidin-4-amine
CID 87286721

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-5-yl]oxy]propane-1,2-diol?
The IUPAC name of 3-[[2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-5-yl]oxy]propane-1,2-diol (CID 66912188) is 3-[[2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-5-yl]oxy]propane-1,2-diol.
What is the SMILES notation for 3-[[2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-5-yl]oxy]propane-1,2-diol?
The canonical SMILES for 3-[[2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-5-yl]oxy]propane-1,2-diol is CCOc1cc(CN2CCC(Nc3nc4cc(OCC(O)CO)ccc4o3)CC2)cc(OCC)c1-n1cccc1.
What is the InChIKey of 3-[[2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-5-yl]oxy]propane-1,2-diol?
The InChIKey is NBGJEXDFUPHQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O6/c1-3-37-27-15-21(16-28(38-4-2)29(27)34-11-5-6-12-34)18-33-13-9-22(10-14-33)31-30-32-25-17-24(7-8-26(25)40-30)39-20-23(36)19-35/h5-8,11-12,15-17,22-23,35-36H,3-4,9-10,13-14,18-20H2,1-2H3,(H,31,32).
What are the key properties of 3-[[2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-5-yl]oxy]propane-1,2-diol?
3-[[2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-5-yl]oxy]propane-1,2-diol has a molecular weight of 550.66 g/mol, XLogP of 4.22, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-5-yl]oxy]propane-1,2-diol is sourced from PubChem (CID 66912188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).