[(1R,4S)-4-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methylamino]cyclopent-2-en-1-yl]methanol

C18H26ClN3O — CID 126817121

IUPAC[(1R,4S)-4-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methylamino]cyclopent-2-en-1-yl]methanol
SMILESCN1CCN(c2cccc(Cl)c2CN[C@@H]2C=C[C@H](CO)C2)CC1
InChIInChI=1S/C18H26ClN3O/c1-21-7-9-22(10-8-21)18-4-2-3-17(19)16(18)12-20-15-6-5-14(11-15)13-23/h2-6,14-15,20,23H,7-13H2,1H3/t14-,15+/m0/s1
InChIKeyRFLHDQWPAUHREX-LSDHHAIUSA-N
MW335.88 g/mol
LogP2.12
Rot. Bonds5

About [(1R,4S)-4-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methylamino]cyclopent-2-en-1-yl]methanol

[(1R,4S)-4-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methylamino]cyclopent-2-en-1-yl]methanol (PubChem CID 126817121) has the molecular formula C18H26ClN3O and a molecular weight of 335.88 g/mol. Its IUPAC name is [(1R,4S)-4-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methylamino]cyclopent-2-en-1-yl]methanol.

Molecular Properties

Compound Name[(1R,4S)-4-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methylamino]cyclopent-2-en-1-yl]methanol
PubChem CID126817121
Molecular FormulaC18H26ClN3O
Molecular Weight335.88 g/mol
Exact Mass335.18
IUPAC Name[(1R,4S)-4-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methylamino]cyclopent-2-en-1-yl]methanol
SMILESCN1CCN(c2cccc(Cl)c2CN[C@@H]2C=C[C@H](CO)C2)CC1
InChIInChI=1S/C18H26ClN3O/c1-21-7-9-22(10-8-21)18-4-2-3-17(19)16(18)12-20-15-6-5-14(11-15)13-23/h2-6,14-15,20,23H,7-13H2,1H3/t14-,15+/m0/s1
InChIKeyRFLHDQWPAUHREX-LSDHHAIUSA-N
XLogP2.12
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.88
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,4S)-4-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methylamino]cyclopent-2-en-1-yl]methanol with MolForge

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Related Compounds

1-[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]-N-methylmethanamine
CID 43280415
1-[2-chloro-6-(4-methyl-1,4-diazepan-1-yl)phenyl]-N-methylmethanamine
CID 43281338
1-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111771969
1-[2-(bromomethyl)-3-chlorophenyl]-4-methyl-1,4-diazepane
CID 107079656
1-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109409600
N-[(2-chloro-6-pyrrolidin-1-ylphenyl)methyl]cyclopropanamine
CID 43280283
N-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-1,5-dimethylpyrazol-4-amine
CID 127265172
N-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-1-methylpyrazol-4-amine
CID 75440527
N-[(2,6-dichlorophenyl)methyl]-1-methylpiperidin-4-amine
CID 43215915
2-[4-[3-chloro-2-[(propan-2-ylamino)methyl]phenyl]piperazin-1-yl]ethanol
CID 43592257
[1-[3-chloro-2-[(propan-2-ylamino)methyl]phenyl]piperidin-4-yl]methanol
CID 43281551
[2-chloro-6-(4-methylsulfonylpiperazin-1-yl)phenyl]methanol
CID 62993803

Frequently Asked Questions

What is the IUPAC name of [(1R,4S)-4-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methylamino]cyclopent-2-en-1-yl]methanol?
The IUPAC name of [(1R,4S)-4-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methylamino]cyclopent-2-en-1-yl]methanol (CID 126817121) is [(1R,4S)-4-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methylamino]cyclopent-2-en-1-yl]methanol.
What is the SMILES notation for [(1R,4S)-4-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methylamino]cyclopent-2-en-1-yl]methanol?
The canonical SMILES for [(1R,4S)-4-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methylamino]cyclopent-2-en-1-yl]methanol is CN1CCN(c2cccc(Cl)c2CN[C@@H]2C=C[C@H](CO)C2)CC1.
What is the InChIKey of [(1R,4S)-4-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methylamino]cyclopent-2-en-1-yl]methanol?
The InChIKey is RFLHDQWPAUHREX-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H26ClN3O/c1-21-7-9-22(10-8-21)18-4-2-3-17(19)16(18)12-20-15-6-5-14(11-15)13-23/h2-6,14-15,20,23H,7-13H2,1H3/t14-,15+/m0/s1.
What are the key properties of [(1R,4S)-4-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methylamino]cyclopent-2-en-1-yl]methanol?
[(1R,4S)-4-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methylamino]cyclopent-2-en-1-yl]methanol has a molecular weight of 335.88 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S)-4-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methylamino]cyclopent-2-en-1-yl]methanol is sourced from PubChem (CID 126817121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).