2-piperidin-1-ium-4-ylpropan-2-yl 2-bromo-4-methoxy-6-phenylmethoxybenzoate

C23H29BrNO4+ — CID 167314801

IUPAC2-piperidin-1-ium-4-ylpropan-2-yl 2-bromo-4-methoxy-6-phenylmethoxybenzoate
SMILESCOc1cc(Br)c(C(=O)OC(C)(C)C2CC[NH2+]CC2)c(OCc2ccccc2)c1
InChIInChI=1S/C23H28BrNO4/c1-23(2,17-9-11-25-12-10-17)29-22(26)21-19(24)13-18(27-3)14-20(21)28-15-16-7-5-4-6-8-16/h4-8,13-14,17,25H,9-12,15H2,1-3H3/p+1
InChIKeyGMTXZZXTYFTCIQ-UHFFFAOYSA-O
MW463.39 g/mol
LogP3.95
Rot. Bonds7

About 2-piperidin-1-ium-4-ylpropan-2-yl 2-bromo-4-methoxy-6-phenylmethoxybenzoate

2-piperidin-1-ium-4-ylpropan-2-yl 2-bromo-4-methoxy-6-phenylmethoxybenzoate (PubChem CID 167314801) has the molecular formula C23H29BrNO4+ and a molecular weight of 463.39 g/mol. Its IUPAC name is 2-piperidin-1-ium-4-ylpropan-2-yl 2-bromo-4-methoxy-6-phenylmethoxybenzoate.

Molecular Properties

Compound Name2-piperidin-1-ium-4-ylpropan-2-yl 2-bromo-4-methoxy-6-phenylmethoxybenzoate
PubChem CID167314801
Molecular FormulaC23H29BrNO4+
Molecular Weight463.39 g/mol
Exact Mass462.13
IUPAC Name2-piperidin-1-ium-4-ylpropan-2-yl 2-bromo-4-methoxy-6-phenylmethoxybenzoate
SMILESCOc1cc(Br)c(C(=O)OC(C)(C)C2CC[NH2+]CC2)c(OCc2ccccc2)c1
InChIInChI=1S/C23H28BrNO4/c1-23(2,17-9-11-25-12-10-17)29-22(26)21-19(24)13-18(27-3)14-20(21)28-15-16-7-5-4-6-8-16/h4-8,13-14,17,25H,9-12,15H2,1-3H3/p+1
InChIKeyGMTXZZXTYFTCIQ-UHFFFAOYSA-O
XLogP3.95
TPSA61.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.39
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-piperidin-1-ium-4-ylpropan-2-yl 2-bromo-4-methoxy-6-phenylmethoxybenzoate with MolForge

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Related Compounds

2,4-dimethoxy-6-phenylmethoxybenzoic acid
CID 70481203
2-piperidin-1-ium-4-ylpropan-2-yl 2-[3-[2-oxo-2-(2-piperidin-1-ium-4-ylpropan-2-yloxy)ethyl]phenyl]acetate
CID 167314913
2-piperidin-1-ium-4-ylpropan-2-yl 2-naphthalen-2-ylacetate
CID 167316426
1-(2-bromo-6-iodo-4-phenylmethoxyphenyl)ethanone
CID 91863489
(2-bromo-5-propoxyphenyl)-(4-methoxy-2-phenylmethoxyphenyl)methanone
CID 22897761
2-piperidin-1-ium-4-ylpropan-2-yl 2-phenylsulfanylacetate
CID 167315845
[2-(3-bromopropoxy)-4-methoxy-6-phenylmethoxyphenyl]-(4-phenylmethoxyphenyl)methanone
CID 71455011
1-(2-bromo-4-phenylmethoxyphenyl)ethanone
CID 70433955
2-piperidin-1-ium-4-ylpropan-2-yl 3-hydroxy-3-phenylpropanoate
CID 167315276
methyl 2-bromo-4-methyl-5-phenylmethoxybenzoate
CID 170744490
(3-methoxy-4-phenylmethoxyphenyl) acetate
CID 57146264
methyl 3-bromo-4-phenylmethoxybenzoate
CID 23111814

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 2-bromo-4-methoxy-6-phenylmethoxybenzoate?
The IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 2-bromo-4-methoxy-6-phenylmethoxybenzoate (CID 167314801) is 2-piperidin-1-ium-4-ylpropan-2-yl 2-bromo-4-methoxy-6-phenylmethoxybenzoate.
What is the SMILES notation for 2-piperidin-1-ium-4-ylpropan-2-yl 2-bromo-4-methoxy-6-phenylmethoxybenzoate?
The canonical SMILES for 2-piperidin-1-ium-4-ylpropan-2-yl 2-bromo-4-methoxy-6-phenylmethoxybenzoate is COc1cc(Br)c(C(=O)OC(C)(C)C2CC[NH2+]CC2)c(OCc2ccccc2)c1.
What is the InChIKey of 2-piperidin-1-ium-4-ylpropan-2-yl 2-bromo-4-methoxy-6-phenylmethoxybenzoate?
The InChIKey is GMTXZZXTYFTCIQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H28BrNO4/c1-23(2,17-9-11-25-12-10-17)29-22(26)21-19(24)13-18(27-3)14-20(21)28-15-16-7-5-4-6-8-16/h4-8,13-14,17,25H,9-12,15H2,1-3H3/p+1.
What are the key properties of 2-piperidin-1-ium-4-ylpropan-2-yl 2-bromo-4-methoxy-6-phenylmethoxybenzoate?
2-piperidin-1-ium-4-ylpropan-2-yl 2-bromo-4-methoxy-6-phenylmethoxybenzoate has a molecular weight of 463.39 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ium-4-ylpropan-2-yl 2-bromo-4-methoxy-6-phenylmethoxybenzoate is sourced from PubChem (CID 167314801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).