1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-[(4-nitrophenyl)methyl]piperazine

C18H25N3O2 — CID 741023

IUPAC1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-[(4-nitrophenyl)methyl]piperazine
SMILESO=[N+]([O-])c1ccc(CN2CCN(C[C@H]3CC=CCC3)CC2)cc1
InChIInChI=1S/C18H25N3O2/c22-21(23)18-8-6-17(7-9-18)15-20-12-10-19(11-13-20)14-16-4-2-1-3-5-16/h1-2,6-9,16H,3-5,10-15H2/t16-/m0/s1
InChIKeyJQDRKZZHLVIHBU-INIZCTEOSA-N
MW315.42 g/mol
LogP3.07
Rot. Bonds5

About 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-[(4-nitrophenyl)methyl]piperazine

1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-[(4-nitrophenyl)methyl]piperazine (PubChem CID 741023) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-[(4-nitrophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-[(4-nitrophenyl)methyl]piperazine
PubChem CID741023
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-[(4-nitrophenyl)methyl]piperazine
SMILESO=[N+]([O-])c1ccc(CN2CCN(C[C@H]3CC=CCC3)CC2)cc1
InChIInChI=1S/C18H25N3O2/c22-21(23)18-8-6-17(7-9-18)15-20-12-10-19(11-13-20)14-16-4-2-1-3-5-16/h1-2,6-9,16H,3-5,10-15H2/t16-/m0/s1
InChIKeyJQDRKZZHLVIHBU-INIZCTEOSA-N
XLogP3.07
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

1-(cyclohex-3-en-1-ylmethyl)-4-[(4-ethylphenyl)methyl]piperazine
CID 2901953
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-(pyridin-3-ylmethyl)piperazine
CID 796541
N-methyl-1-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]methanamine;hydrochloride
CID 119922494
1-(1-benzylpiperidin-4-yl)-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid
CID 17366895
1-(4-methylcyclohexyl)-4-[(4-nitrophenyl)methyl]piperazine
CID 882791
1-[(4-nitrophenyl)methyl]piperidin-3-amine;hydrochloride
CID 119910124
1-(cyclohex-3-en-1-ylmethyl)-4-[(3-fluorophenyl)methyl]piperazine;oxalic acid
CID 2879924
1-[(3-bromophenyl)methyl]-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid
CID 2879112
(3S)-3-nitro-1-[(4-nitrophenyl)methyl]pyrrolidine
CID 51557271
1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
CID 26337037
1-[(2-bromophenyl)methyl]-4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazine
CID 877952

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-[(4-nitrophenyl)methyl]piperazine?
The IUPAC name of 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-[(4-nitrophenyl)methyl]piperazine (CID 741023) is 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-[(4-nitrophenyl)methyl]piperazine.
What is the SMILES notation for 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-[(4-nitrophenyl)methyl]piperazine?
The canonical SMILES for 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-[(4-nitrophenyl)methyl]piperazine is O=[N+]([O-])c1ccc(CN2CCN(C[C@H]3CC=CCC3)CC2)cc1.
What is the InChIKey of 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-[(4-nitrophenyl)methyl]piperazine?
The InChIKey is JQDRKZZHLVIHBU-INIZCTEOSA-N. The full InChI is InChI=1S/C18H25N3O2/c22-21(23)18-8-6-17(7-9-18)15-20-12-10-19(11-13-20)14-16-4-2-1-3-5-16/h1-2,6-9,16H,3-5,10-15H2/t16-/m0/s1.
What are the key properties of 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-[(4-nitrophenyl)methyl]piperazine?
1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-[(4-nitrophenyl)methyl]piperazine has a molecular weight of 315.42 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-[(4-nitrophenyl)methyl]piperazine is sourced from PubChem (CID 741023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).