1-[4-[4-chloro-2-(2,3-dihydroxypropylamino)phenyl]piperazin-1-yl]propan-1-one

C16H24ClN3O3 — CID 168596747

IUPAC1-[4-[4-chloro-2-(2,3-dihydroxypropylamino)phenyl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2ccc(Cl)cc2NCC(O)CO)CC1
InChIInChI=1S/C16H24ClN3O3/c1-2-16(23)20-7-5-19(6-8-20)15-4-3-12(17)9-14(15)18-10-13(22)11-21/h3-4,9,13,18,21-22H,2,5-8,10-11H2,1H3
InChIKeyGLLCXJSLAKNCFD-UHFFFAOYSA-N
MW341.84 g/mol
LogP1.16
Rot. Bonds6

About 1-[4-[4-chloro-2-(2,3-dihydroxypropylamino)phenyl]piperazin-1-yl]propan-1-one

1-[4-[4-chloro-2-(2,3-dihydroxypropylamino)phenyl]piperazin-1-yl]propan-1-one (PubChem CID 168596747) has the molecular formula C16H24ClN3O3 and a molecular weight of 341.84 g/mol. Its IUPAC name is 1-[4-[4-chloro-2-(2,3-dihydroxypropylamino)phenyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[4-chloro-2-(2,3-dihydroxypropylamino)phenyl]piperazin-1-yl]propan-1-one
PubChem CID168596747
Molecular FormulaC16H24ClN3O3
Molecular Weight341.84 g/mol
Exact Mass341.15
IUPAC Name1-[4-[4-chloro-2-(2,3-dihydroxypropylamino)phenyl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2ccc(Cl)cc2NCC(O)CO)CC1
InChIInChI=1S/C16H24ClN3O3/c1-2-16(23)20-7-5-19(6-8-20)15-4-3-12(17)9-14(15)18-10-13(22)11-21/h3-4,9,13,18,21-22H,2,5-8,10-11H2,1H3
InChIKeyGLLCXJSLAKNCFD-UHFFFAOYSA-N
XLogP1.16
TPSA76.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(5-chloro-2-pyrrolidin-1-ylanilino)propane-1,2-diol
CID 168596364
1-[4-[2-(2,3-dihydroxypropylamino)-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 168594703
N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-4-methylbenzamide
CID 3993483
N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-methylbutanamide
CID 5041577
(E)-N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-3-phenylprop-2-enamide
CID 6155290
N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-4-ethoxybenzamide
CID 3526541
N-[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]acetamide
CID 25239469
methyl 4-(4-benzoylpiperazin-1-yl)-3-(2,3-dihydroxypropylamino)benzoate
CID 168595587
N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
CID 17319255
3-bromo-N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-4-ethoxybenzamide
CID 2975568
N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 2971790
2-bromo-N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 4291948

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-chloro-2-(2,3-dihydroxypropylamino)phenyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[4-chloro-2-(2,3-dihydroxypropylamino)phenyl]piperazin-1-yl]propan-1-one (CID 168596747) is 1-[4-[4-chloro-2-(2,3-dihydroxypropylamino)phenyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[4-chloro-2-(2,3-dihydroxypropylamino)phenyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[4-chloro-2-(2,3-dihydroxypropylamino)phenyl]piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(c2ccc(Cl)cc2NCC(O)CO)CC1.
What is the InChIKey of 1-[4-[4-chloro-2-(2,3-dihydroxypropylamino)phenyl]piperazin-1-yl]propan-1-one?
The InChIKey is GLLCXJSLAKNCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3O3/c1-2-16(23)20-7-5-19(6-8-20)15-4-3-12(17)9-14(15)18-10-13(22)11-21/h3-4,9,13,18,21-22H,2,5-8,10-11H2,1H3.
What are the key properties of 1-[4-[4-chloro-2-(2,3-dihydroxypropylamino)phenyl]piperazin-1-yl]propan-1-one?
1-[4-[4-chloro-2-(2,3-dihydroxypropylamino)phenyl]piperazin-1-yl]propan-1-one has a molecular weight of 341.84 g/mol, XLogP of 1.16, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-chloro-2-(2,3-dihydroxypropylamino)phenyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 168596747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).