1-(4-methylpiperazin-1-yl)propan-2-yl 3-chlorobenzoate

C15H21ClN2O2 — CID 3152962

IUPAC1-(4-methylpiperazin-1-yl)propan-2-yl 3-chlorobenzoate
SMILESCC(CN1CCN(C)CC1)OC(=O)c1cccc(Cl)c1
InChIInChI=1S/C15H21ClN2O2/c1-12(11-18-8-6-17(2)7-9-18)20-15(19)13-4-3-5-14(16)10-13/h3-5,10,12H,6-9,11H2,1-2H3
InChIKeyUZLNBSGDRJOASM-UHFFFAOYSA-N
MW296.80 g/mol
LogP2.13
Rot. Bonds4

About 1-(4-methylpiperazin-1-yl)propan-2-yl 3-chlorobenzoate

1-(4-methylpiperazin-1-yl)propan-2-yl 3-chlorobenzoate (PubChem CID 3152962) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)propan-2-yl 3-chlorobenzoate.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)propan-2-yl 3-chlorobenzoate
PubChem CID3152962
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Name1-(4-methylpiperazin-1-yl)propan-2-yl 3-chlorobenzoate
SMILESCC(CN1CCN(C)CC1)OC(=O)c1cccc(Cl)c1
InChIInChI=1S/C15H21ClN2O2/c1-12(11-18-8-6-17(2)7-9-18)20-15(19)13-4-3-5-14(16)10-13/h3-5,10,12H,6-9,11H2,1-2H3
InChIKeyUZLNBSGDRJOASM-UHFFFAOYSA-N
XLogP2.13
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-piperidin-1-ylpropan-2-yl 3-chlorobenzoate
CID 5094446
[(2S)-1-morpholin-4-ylpropan-2-yl] 3-chlorobenzoate
CID 807409
[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl] 3-fluorobenzoate
CID 755779
4-methylpentan-2-yl 3-chlorobenzoate
CID 91716229
[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl] 4-fluorobenzoate
CID 755785
1-(2-methylpropoxy)propan-2-yl 3-chlorobenzoate
CID 71145410
1-ethoxypropan-2-yl 3-chlorobenzoate
CID 71145006
1-morpholin-4-ylpropan-2-yl 3-phenylbenzoate
CID 123332358
1-morpholin-4-ylpropan-2-yl 3-methoxybenzoate
CID 2913104
2-(3-chlorophenyl)-3-(4-methylpiperazin-1-yl)propanoic acid
CID 117243308
[(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 3-chlorobenzoate
CID 6937720
propan-2-yl 3-(3-chlorobenzoyl)oxybenzoate
CID 17162400

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)propan-2-yl 3-chlorobenzoate?
The IUPAC name of 1-(4-methylpiperazin-1-yl)propan-2-yl 3-chlorobenzoate (CID 3152962) is 1-(4-methylpiperazin-1-yl)propan-2-yl 3-chlorobenzoate.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)propan-2-yl 3-chlorobenzoate?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)propan-2-yl 3-chlorobenzoate is CC(CN1CCN(C)CC1)OC(=O)c1cccc(Cl)c1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)propan-2-yl 3-chlorobenzoate?
The InChIKey is UZLNBSGDRJOASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-12(11-18-8-6-17(2)7-9-18)20-15(19)13-4-3-5-14(16)10-13/h3-5,10,12H,6-9,11H2,1-2H3.
What are the key properties of 1-(4-methylpiperazin-1-yl)propan-2-yl 3-chlorobenzoate?
1-(4-methylpiperazin-1-yl)propan-2-yl 3-chlorobenzoate has a molecular weight of 296.80 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)propan-2-yl 3-chlorobenzoate is sourced from PubChem (CID 3152962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).