ethane;1-[(4-fluorocyclohexyl)methyl]-4-(4-nitrophenyl)piperazine;prop-1-ene

C30H60FN3O2 — CID 162752449

IUPACethane;1-[(4-fluorocyclohexyl)methyl]-4-(4-nitrophenyl)piperazine;prop-1-ene
SMILESC=CC.CC.CC.CC.CC.CC.O=[N+]([O-])c1ccc(N2CCN(CC3CCC(F)CC3)CC2)cc1
InChIInChI=1S/C17H24FN3O2.C3H6.5C2H6/c18-15-3-1-14(2-4-15)13-19-9-11-20(12-10-19)16-5-7-17(8-6-16)21(22)23;1-3-2;5*1-2/h5-8,14-15H,1-4,9-13H2;3H,1H2,2H3;5*1-2H3
InChIKeyWIWYPTKKTPNJHI-UHFFFAOYSA-N
MW513.83 g/mol
LogP9.57
Rot. Bonds4

About ethane;1-[(4-fluorocyclohexyl)methyl]-4-(4-nitrophenyl)piperazine;prop-1-ene

ethane;1-[(4-fluorocyclohexyl)methyl]-4-(4-nitrophenyl)piperazine;prop-1-ene (PubChem CID 162752449) has the molecular formula C30H60FN3O2 and a molecular weight of 513.83 g/mol. Its IUPAC name is ethane;1-[(4-fluorocyclohexyl)methyl]-4-(4-nitrophenyl)piperazine;prop-1-ene.

Molecular Properties

Compound Nameethane;1-[(4-fluorocyclohexyl)methyl]-4-(4-nitrophenyl)piperazine;prop-1-ene
PubChem CID162752449
Molecular FormulaC30H60FN3O2
Molecular Weight513.83 g/mol
Exact Mass513.47
IUPAC Nameethane;1-[(4-fluorocyclohexyl)methyl]-4-(4-nitrophenyl)piperazine;prop-1-ene
SMILESC=CC.CC.CC.CC.CC.CC.O=[N+]([O-])c1ccc(N2CCN(CC3CCC(F)CC3)CC2)cc1
InChIInChI=1S/C17H24FN3O2.C3H6.5C2H6/c18-15-3-1-14(2-4-15)13-19-9-11-20(12-10-19)16-5-7-17(8-6-16)21(22)23;1-3-2;5*1-2/h5-8,14-15H,1-4,9-13H2;3H,1H2,2H3;5*1-2H3
InChIKeyWIWYPTKKTPNJHI-UHFFFAOYSA-N
XLogP9.57
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.83
LogP ≤ 59.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-(4-nitrophenyl)piperidin-4-amine
CID 12050747
N,N-diethyl-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine
CID 141409024
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
2-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine
CID 28913887
(2S)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-2-ol
CID 66710890
ethane;methanol;4-(4-nitrophenyl)morpholine
CID 177318557
ethane;[1-(4-nitrophenyl)piperidin-3-yl]methanol
CID 144806851
1-(4-nitrophenyl)-4-propylazepane
CID 163444919
1-(1-ethylpiperidin-4-yl)-4-(4-nitrophenyl)piperazine
CID 30983093
2-[4-(4-nitrophenyl)piperazin-1-yl]acetic acid
CID 43397285
1-(4-nitrophenyl)-3-prop-2-enoxypyrrolidine
CID 133465446
2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 22198584

Frequently Asked Questions

What is the IUPAC name of ethane;1-[(4-fluorocyclohexyl)methyl]-4-(4-nitrophenyl)piperazine;prop-1-ene?
The IUPAC name of ethane;1-[(4-fluorocyclohexyl)methyl]-4-(4-nitrophenyl)piperazine;prop-1-ene (CID 162752449) is ethane;1-[(4-fluorocyclohexyl)methyl]-4-(4-nitrophenyl)piperazine;prop-1-ene.
What is the SMILES notation for ethane;1-[(4-fluorocyclohexyl)methyl]-4-(4-nitrophenyl)piperazine;prop-1-ene?
The canonical SMILES for ethane;1-[(4-fluorocyclohexyl)methyl]-4-(4-nitrophenyl)piperazine;prop-1-ene is C=CC.CC.CC.CC.CC.CC.O=[N+]([O-])c1ccc(N2CCN(CC3CCC(F)CC3)CC2)cc1.
What is the InChIKey of ethane;1-[(4-fluorocyclohexyl)methyl]-4-(4-nitrophenyl)piperazine;prop-1-ene?
The InChIKey is WIWYPTKKTPNJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3O2.C3H6.5C2H6/c18-15-3-1-14(2-4-15)13-19-9-11-20(12-10-19)16-5-7-17(8-6-16)21(22)23;1-3-2;5*1-2/h5-8,14-15H,1-4,9-13H2;3H,1H2,2H3;5*1-2H3.
What are the key properties of ethane;1-[(4-fluorocyclohexyl)methyl]-4-(4-nitrophenyl)piperazine;prop-1-ene?
ethane;1-[(4-fluorocyclohexyl)methyl]-4-(4-nitrophenyl)piperazine;prop-1-ene has a molecular weight of 513.83 g/mol, XLogP of 9.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(4-fluorocyclohexyl)methyl]-4-(4-nitrophenyl)piperazine;prop-1-ene is sourced from PubChem (CID 162752449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).