4-[(S)-cyclohexyl(piperazin-1-yl)methyl]-2-nitrophenol;dihydrochloride

C17H27Cl2N3O3 — CID 171273897

IUPAC4-[(S)-cyclohexyl(piperazin-1-yl)methyl]-2-nitrophenol;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1cc([C@H](C2CCCCC2)N2CCNCC2)ccc1O
InChIInChI=1S/C17H25N3O3.2ClH/c21-16-7-6-14(12-15(16)20(22)23)17(13-4-2-1-3-5-13)19-10-8-18-9-11-19;;/h6-7,12-13,17-18,21H,1-5,8-11H2;2*1H/t17-;;/m0../s1
InChIKeyGTPSCNJAPYNPCN-RMRYJAPISA-N
MW392.33 g/mol
LogP3.67
Rot. Bonds4

About 4-[(S)-cyclohexyl(piperazin-1-yl)methyl]-2-nitrophenol;dihydrochloride

4-[(S)-cyclohexyl(piperazin-1-yl)methyl]-2-nitrophenol;dihydrochloride (PubChem CID 171273897) has the molecular formula C17H27Cl2N3O3 and a molecular weight of 392.33 g/mol. Its IUPAC name is 4-[(S)-cyclohexyl(piperazin-1-yl)methyl]-2-nitrophenol;dihydrochloride.

Molecular Properties

Compound Name4-[(S)-cyclohexyl(piperazin-1-yl)methyl]-2-nitrophenol;dihydrochloride
PubChem CID171273897
Molecular FormulaC17H27Cl2N3O3
Molecular Weight392.33 g/mol
Exact Mass391.14
IUPAC Name4-[(S)-cyclohexyl(piperazin-1-yl)methyl]-2-nitrophenol;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1cc([C@H](C2CCCCC2)N2CCNCC2)ccc1O
InChIInChI=1S/C17H25N3O3.2ClH/c21-16-7-6-14(12-15(16)20(22)23)17(13-4-2-1-3-5-13)19-10-8-18-9-11-19;;/h6-7,12-13,17-18,21H,1-5,8-11H2;2*1H/t17-;;/m0../s1
InChIKeyGTPSCNJAPYNPCN-RMRYJAPISA-N
XLogP3.67
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.33
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(R)-cyclopentyl(piperazin-1-yl)methyl]-2-nitrophenol
CID 171286522
1-[(S)-cyclopentyl-(4-methyl-3-nitrophenyl)methyl]piperazine;dihydrochloride
CID 171278775
1-[(R)-cyclohexyl-(4-fluoro-3-nitrophenyl)methyl]piperazine
CID 171291436
5-[(S)-cyclopentyl(piperazin-1-yl)methyl]-3-nitrobenzene-1,2-diol
CID 171274218
1-[(R)-cyclopentyl-(4-methyl-3-nitrophenyl)methyl]piperazine
CID 171291399
1-[(R)-cyclopentyl-(4-fluoro-3-nitrophenyl)methyl]piperazine
CID 171291434
4-[(S)-cyclohexyl(piperazin-1-yl)methyl]benzene-1,2-diol
CID 171272484
4-[(R)-cyclopentyl(piperazin-1-yl)methyl]-2-fluorophenol;hydrochloride
CID 171168177
1-[(R)-cyclopropyl-(4-methoxy-3-nitrophenyl)methyl]piperazine;dihydrochloride
CID 171288633
2-[(R)-cyclopentyl(piperazin-1-yl)methyl]-4-nitrophenol
CID 171284859
1-[(S)-(4-methyl-3-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171278781
2-nitro-4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171273883

Frequently Asked Questions

What is the IUPAC name of 4-[(S)-cyclohexyl(piperazin-1-yl)methyl]-2-nitrophenol;dihydrochloride?
The IUPAC name of 4-[(S)-cyclohexyl(piperazin-1-yl)methyl]-2-nitrophenol;dihydrochloride (CID 171273897) is 4-[(S)-cyclohexyl(piperazin-1-yl)methyl]-2-nitrophenol;dihydrochloride.
What is the SMILES notation for 4-[(S)-cyclohexyl(piperazin-1-yl)methyl]-2-nitrophenol;dihydrochloride?
The canonical SMILES for 4-[(S)-cyclohexyl(piperazin-1-yl)methyl]-2-nitrophenol;dihydrochloride is Cl.Cl.O=[N+]([O-])c1cc([C@H](C2CCCCC2)N2CCNCC2)ccc1O.
What is the InChIKey of 4-[(S)-cyclohexyl(piperazin-1-yl)methyl]-2-nitrophenol;dihydrochloride?
The InChIKey is GTPSCNJAPYNPCN-RMRYJAPISA-N. The full InChI is InChI=1S/C17H25N3O3.2ClH/c21-16-7-6-14(12-15(16)20(22)23)17(13-4-2-1-3-5-13)19-10-8-18-9-11-19;;/h6-7,12-13,17-18,21H,1-5,8-11H2;2*1H/t17-;;/m0../s1.
What are the key properties of 4-[(S)-cyclohexyl(piperazin-1-yl)methyl]-2-nitrophenol;dihydrochloride?
4-[(S)-cyclohexyl(piperazin-1-yl)methyl]-2-nitrophenol;dihydrochloride has a molecular weight of 392.33 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-cyclohexyl(piperazin-1-yl)methyl]-2-nitrophenol;dihydrochloride is sourced from PubChem (CID 171273897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).