1-[(2-chloro-2,3-dihydrothiophen-5-yl)methyl]-4-(3-phenylpropyl)piperazine

C18H25ClN2S — CID 89030767

IUPAC1-[(2-chloro-2,3-dihydrothiophen-5-yl)methyl]-4-(3-phenylpropyl)piperazine
SMILESClC1CC=C(CN2CCN(CCCc3ccccc3)CC2)S1
InChIInChI=1S/C18H25ClN2S/c19-18-9-8-17(22-18)15-21-13-11-20(12-14-21)10-4-7-16-5-2-1-3-6-16/h1-3,5-6,8,18H,4,7,9-15H2
InChIKeyMEICHVNNFLIJJM-UHFFFAOYSA-N
MW336.93 g/mol
LogP3.82
Rot. Bonds6

About 1-[(2-chloro-2,3-dihydrothiophen-5-yl)methyl]-4-(3-phenylpropyl)piperazine

1-[(2-chloro-2,3-dihydrothiophen-5-yl)methyl]-4-(3-phenylpropyl)piperazine (PubChem CID 89030767) has the molecular formula C18H25ClN2S and a molecular weight of 336.93 g/mol. Its IUPAC name is 1-[(2-chloro-2,3-dihydrothiophen-5-yl)methyl]-4-(3-phenylpropyl)piperazine.

Molecular Properties

Compound Name1-[(2-chloro-2,3-dihydrothiophen-5-yl)methyl]-4-(3-phenylpropyl)piperazine
PubChem CID89030767
Molecular FormulaC18H25ClN2S
Molecular Weight336.93 g/mol
Exact Mass336.14
IUPAC Name1-[(2-chloro-2,3-dihydrothiophen-5-yl)methyl]-4-(3-phenylpropyl)piperazine
SMILESClC1CC=C(CN2CCN(CCCc3ccccc3)CC2)S1
InChIInChI=1S/C18H25ClN2S/c19-18-9-8-17(22-18)15-21-13-11-20(12-14-21)10-4-7-16-5-2-1-3-6-16/h1-3,5-6,8,18H,4,7,9-15H2
InChIKeyMEICHVNNFLIJJM-UHFFFAOYSA-N
XLogP3.82
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.93
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(naphthalen-2-ylmethyl)-4-(3-phenylpropyl)piperazine
CID 59382224
4-(chloromethyl)-1-(3-phenylpropyl)piperidine
CID 55183322
1-(furan-2-ylmethyl)-4-(3-phenylpropyl)piperazine
CID 740969
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
1-cyclopentyl-4-(3-phenylpropyl)piperazine;dihydrochloride
CID 66985098
1-[(3-fluorophenyl)methyl]-4-(3-phenylpropyl)piperazine;oxalic acid
CID 90483959
1-benzyl-4-butylpiperazine;ethane
CID 90954358
1-(2-benzhydrylsulfanylethyl)-4-(3-phenylpropyl)piperazine
CID 90389497
2-chloro-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
CID 12563664
dichlorocopper;1,4,7-tribenzyl-1,4,7-triazonane
CID 11307142
(3R,5S)-1-(3-phenylpropyl)piperidine-3,5-diamine
CID 118550630
1-(3-phenylpropyl)-3,6-dihydro-2H-pyridine
CID 54327402

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-2,3-dihydrothiophen-5-yl)methyl]-4-(3-phenylpropyl)piperazine?
The IUPAC name of 1-[(2-chloro-2,3-dihydrothiophen-5-yl)methyl]-4-(3-phenylpropyl)piperazine (CID 89030767) is 1-[(2-chloro-2,3-dihydrothiophen-5-yl)methyl]-4-(3-phenylpropyl)piperazine.
What is the SMILES notation for 1-[(2-chloro-2,3-dihydrothiophen-5-yl)methyl]-4-(3-phenylpropyl)piperazine?
The canonical SMILES for 1-[(2-chloro-2,3-dihydrothiophen-5-yl)methyl]-4-(3-phenylpropyl)piperazine is ClC1CC=C(CN2CCN(CCCc3ccccc3)CC2)S1.
What is the InChIKey of 1-[(2-chloro-2,3-dihydrothiophen-5-yl)methyl]-4-(3-phenylpropyl)piperazine?
The InChIKey is MEICHVNNFLIJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2S/c19-18-9-8-17(22-18)15-21-13-11-20(12-14-21)10-4-7-16-5-2-1-3-6-16/h1-3,5-6,8,18H,4,7,9-15H2.
What are the key properties of 1-[(2-chloro-2,3-dihydrothiophen-5-yl)methyl]-4-(3-phenylpropyl)piperazine?
1-[(2-chloro-2,3-dihydrothiophen-5-yl)methyl]-4-(3-phenylpropyl)piperazine has a molecular weight of 336.93 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-2,3-dihydrothiophen-5-yl)methyl]-4-(3-phenylpropyl)piperazine is sourced from PubChem (CID 89030767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).