[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate

C20H28BrNO5 — CID 55323559

IUPAC[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate
SMILESCCCOc1c(Br)cc(C(=O)OC(C)C(=O)N2CCC(C)CC2)cc1OC
InChIInChI=1S/C20H28BrNO5/c1-5-10-26-18-16(21)11-15(12-17(18)25-4)20(24)27-14(3)19(23)22-8-6-13(2)7-9-22/h11-14H,5-10H2,1-4H3
InChIKeyVYNDJDNFJVCFRE-UHFFFAOYSA-N
MW442.35 g/mol
LogP4.05
Rot. Bonds7

About [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate

[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate (PubChem CID 55323559) has the molecular formula C20H28BrNO5 and a molecular weight of 442.35 g/mol. Its IUPAC name is [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate.

Molecular Properties

Compound Name[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate
PubChem CID55323559
Molecular FormulaC20H28BrNO5
Molecular Weight442.35 g/mol
Exact Mass441.12
IUPAC Name[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate
SMILESCCCOc1c(Br)cc(C(=O)OC(C)C(=O)N2CCC(C)CC2)cc1OC
InChIInChI=1S/C20H28BrNO5/c1-5-10-26-18-16(21)11-15(12-17(18)25-4)20(24)27-14(3)19(23)22-8-6-13(2)7-9-22/h11-14H,5-10H2,1-4H3
InChIKeyVYNDJDNFJVCFRE-UHFFFAOYSA-N
XLogP4.05
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.35
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(1-aminoethyl)piperidin-1-yl]-(3-bromo-5-methoxy-4-propoxyphenyl)methanone;hydrochloride
CID 119518451
3-bromo-5-methoxy-4-propoxybenzoic acid
CID 2414285
[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(3-bromo-5-methoxy-4-propoxyphenyl)methanone
CID 124611529
[4-(1-aminoethyl)piperidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone;hydrochloride
CID 119516703
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 43014447
[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 7500336
[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 42968015
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 42969701
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 42973698
[1-(2-acetylanilino)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 43014449
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 8952647
2-[2-bromo-6-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-(2,3-dichlorophenyl)acetamide
CID 126261670

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate?
The IUPAC name of [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate (CID 55323559) is [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate.
What is the SMILES notation for [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate?
The canonical SMILES for [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate is CCCOc1c(Br)cc(C(=O)OC(C)C(=O)N2CCC(C)CC2)cc1OC.
What is the InChIKey of [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate?
The InChIKey is VYNDJDNFJVCFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrNO5/c1-5-10-26-18-16(21)11-15(12-17(18)25-4)20(24)27-14(3)19(23)22-8-6-13(2)7-9-22/h11-14H,5-10H2,1-4H3.
What are the key properties of [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate?
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate has a molecular weight of 442.35 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate is sourced from PubChem (CID 55323559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).