1-(4-methylpiperazin-1-ium-1-yl)propan-2-yl 3,4,5-trimethoxybenzoate chloride

C18H29ClN2O5 — CID 44661988

IUPAC1-(4-methylpiperazin-1-ium-1-yl)propan-2-yl 3,4,5-trimethoxybenzoate chloride
SMILESCOc1cc(C(=O)OC(C)C[NH+]2CCN(C)CC2)cc(OC)c1OC.[Cl-]
InChIInChI=1S/C18H28N2O5.ClH/c1-13(12-20-8-6-19(2)7-9-20)25-18(21)14-10-15(22-3)17(24-5)16(11-14)23-4;/h10-11,13H,6-9,12H2,1-5H3;1H
InChIKeyYYTHFGUDZRHTDR-UHFFFAOYSA-N
MW388.89 g/mol
LogP-2.91
Rot. Bonds7

About 1-(4-methylpiperazin-1-ium-1-yl)propan-2-yl 3,4,5-trimethoxybenzoate chloride

1-(4-methylpiperazin-1-ium-1-yl)propan-2-yl 3,4,5-trimethoxybenzoate chloride (PubChem CID 44661988) has the molecular formula C18H29ClN2O5 and a molecular weight of 388.89 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-ium-1-yl)propan-2-yl 3,4,5-trimethoxybenzoate chloride.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-ium-1-yl)propan-2-yl 3,4,5-trimethoxybenzoate chloride
PubChem CID44661988
Molecular FormulaC18H29ClN2O5
Molecular Weight388.89 g/mol
Exact Mass388.18
IUPAC Name1-(4-methylpiperazin-1-ium-1-yl)propan-2-yl 3,4,5-trimethoxybenzoate chloride
SMILESCOc1cc(C(=O)OC(C)C[NH+]2CCN(C)CC2)cc(OC)c1OC.[Cl-]
InChIInChI=1S/C18H28N2O5.ClH/c1-13(12-20-8-6-19(2)7-9-20)25-18(21)14-10-15(22-3)17(24-5)16(11-14)23-4;/h10-11,13H,6-9,12H2,1-5H3;1H
InChIKeyYYTHFGUDZRHTDR-UHFFFAOYSA-N
XLogP-2.91
TPSA61.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.89
LogP ≤ 5-2.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(4-methylpiperazin-1-ium-1-yl)propan-2-yl 3,4,5-trimethoxybenzoate chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-pyrrolidin-1-ylpropan-2-yl] 3,4,5-trimethoxybenzoate
CID 937091
[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 3,4,5-trimethoxybenzoate
CID 6556369
[(2R)-1-morpholin-4-ylpropan-2-yl] 3,4,5-trimethoxybenzoate
CID 844388
3,4,5-trimethoxy-N-(4-methylpiperazin-1-ium-1-yl)benzamide chloride
CID 18531764
[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 3,4,5-trimethoxybenzoate
CID 6549568
[3,5-bis[(3,4,5-trimethoxybenzoyl)oxy]phenyl] 3,4,5-trimethoxybenzoate
CID 67989294
[(2R)-1-amino-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 2572150
2-(4-methylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)ethanone
CID 13306108
butan-2-yl 3,4,5-trimethoxybenzenecarboperoxoate
CID 173267443
methyl 3,4-dimethoxy-5-(4-methylpiperazin-1-yl)benzoate
CID 18958757
1-piperidin-1-ium-1-ylpropan-2-yl 2-methoxybenzoate
CID 3595856
3-[4-(3-hydroxypropyl)piperazine-1,4-diium-1-yl]propyl 3,4,5-trimethoxybenzoate dichloride
CID 110185724

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-ium-1-yl)propan-2-yl 3,4,5-trimethoxybenzoate chloride?
The IUPAC name of 1-(4-methylpiperazin-1-ium-1-yl)propan-2-yl 3,4,5-trimethoxybenzoate chloride (CID 44661988) is 1-(4-methylpiperazin-1-ium-1-yl)propan-2-yl 3,4,5-trimethoxybenzoate chloride.
What is the SMILES notation for 1-(4-methylpiperazin-1-ium-1-yl)propan-2-yl 3,4,5-trimethoxybenzoate chloride?
The canonical SMILES for 1-(4-methylpiperazin-1-ium-1-yl)propan-2-yl 3,4,5-trimethoxybenzoate chloride is COc1cc(C(=O)OC(C)C[NH+]2CCN(C)CC2)cc(OC)c1OC.[Cl-].
What is the InChIKey of 1-(4-methylpiperazin-1-ium-1-yl)propan-2-yl 3,4,5-trimethoxybenzoate chloride?
The InChIKey is YYTHFGUDZRHTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O5.ClH/c1-13(12-20-8-6-19(2)7-9-20)25-18(21)14-10-15(22-3)17(24-5)16(11-14)23-4;/h10-11,13H,6-9,12H2,1-5H3;1H.
What are the key properties of 1-(4-methylpiperazin-1-ium-1-yl)propan-2-yl 3,4,5-trimethoxybenzoate chloride?
1-(4-methylpiperazin-1-ium-1-yl)propan-2-yl 3,4,5-trimethoxybenzoate chloride has a molecular weight of 388.89 g/mol, XLogP of -2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-ium-1-yl)propan-2-yl 3,4,5-trimethoxybenzoate chloride is sourced from PubChem (CID 44661988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).