2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-6-methyl-3-nitrophenol

C17H25N3O3 — CID 171299212

IUPAC2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-6-methyl-3-nitrophenol
SMILESCc1ccc([N+](=O)[O-])c([C@H](C2CCCC2)N2CCNCC2)c1O
InChIInChI=1S/C17H25N3O3/c1-12-6-7-14(20(22)23)15(17(12)21)16(13-4-2-3-5-13)19-10-8-18-9-11-19/h6-7,13,16,18,21H,2-5,8-11H2,1H3/t16-/m0/s1
InChIKeyNDVBAJHIZRQJCG-INIZCTEOSA-N
MW319.40 g/mol
LogP2.75
Rot. Bonds4

About 2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-6-methyl-3-nitrophenol

2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-6-methyl-3-nitrophenol (PubChem CID 171299212) has the molecular formula C17H25N3O3 and a molecular weight of 319.40 g/mol. Its IUPAC name is 2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-6-methyl-3-nitrophenol.

Molecular Properties

Compound Name2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-6-methyl-3-nitrophenol
PubChem CID171299212
Molecular FormulaC17H25N3O3
Molecular Weight319.40 g/mol
Exact Mass319.19
IUPAC Name2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-6-methyl-3-nitrophenol
SMILESCc1ccc([N+](=O)[O-])c([C@H](C2CCCC2)N2CCNCC2)c1O
InChIInChI=1S/C17H25N3O3/c1-12-6-7-14(20(22)23)15(17(12)21)16(13-4-2-3-5-13)19-10-8-18-9-11-19/h6-7,13,16,18,21H,2-5,8-11H2,1H3/t16-/m0/s1
InChIKeyNDVBAJHIZRQJCG-INIZCTEOSA-N
XLogP2.75
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-6-methyl-3-nitrophenol;dihydrochloride
CID 171301689
6-chloro-2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-3-nitrophenol
CID 171301734
2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-methyl-3-nitrophenol
CID 171299202
2-[(R)-cyclopentyl(piperazin-1-yl)methyl]-3-fluoro-6-methylphenol;dihydrochloride
CID 171300893
1-[(R)-cyclopentyl-(4-methyl-3-nitrophenyl)methyl]piperazine
CID 171291399
3-bromo-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-6-methylphenol;dihydrochloride
CID 171297414
1-[(S)-cyclopentyl-(4-methyl-3-nitrophenyl)methyl]piperazine;dihydrochloride
CID 171278775
2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-3-fluoro-6-methylphenol
CID 171298409
2-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]-6-methyl-3-nitrophenol;dihydrochloride
CID 171301709
2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-methyl-3-nitrophenol;dihydrochloride
CID 171299205
2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-methyl-3-nitrophenol;dihydrochloride
CID 171301685
6-amino-2-[(S)-cyclohexyl(piperazin-1-yl)methyl]-3-methylphenol
CID 171298055

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-6-methyl-3-nitrophenol?
The IUPAC name of 2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-6-methyl-3-nitrophenol (CID 171299212) is 2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-6-methyl-3-nitrophenol.
What is the SMILES notation for 2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-6-methyl-3-nitrophenol?
The canonical SMILES for 2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-6-methyl-3-nitrophenol is Cc1ccc([N+](=O)[O-])c([C@H](C2CCCC2)N2CCNCC2)c1O.
What is the InChIKey of 2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-6-methyl-3-nitrophenol?
The InChIKey is NDVBAJHIZRQJCG-INIZCTEOSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-12-6-7-14(20(22)23)15(17(12)21)16(13-4-2-3-5-13)19-10-8-18-9-11-19/h6-7,13,16,18,21H,2-5,8-11H2,1H3/t16-/m0/s1.
What are the key properties of 2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-6-methyl-3-nitrophenol?
2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-6-methyl-3-nitrophenol has a molecular weight of 319.40 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-6-methyl-3-nitrophenol is sourced from PubChem (CID 171299212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).