N-[[(2S)-1,4-dibenzylpiperazin-2-yl]methyl]-N-ethyl-2-fluoro-4-nitroaniline

C27H31FN4O2 — CID 67274301

IUPACN-[[(2S)-1,4-dibenzylpiperazin-2-yl]methyl]-N-ethyl-2-fluoro-4-nitroaniline
SMILESCCN(C[C@@H]1CN(Cc2ccccc2)CCN1Cc1ccccc1)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C27H31FN4O2/c1-2-30(27-14-13-24(32(33)34)17-26(27)28)21-25-20-29(18-22-9-5-3-6-10-22)15-16-31(25)19-23-11-7-4-8-12-23/h3-14,17,25H,2,15-16,18-21H2,1H3/t25-/m0/s1
InChIKeyQUFICQKCCBLMIH-VWLOTQADSA-N
MW462.57 g/mol
LogP4.95
Rot. Bonds9

About N-[[(2S)-1,4-dibenzylpiperazin-2-yl]methyl]-N-ethyl-2-fluoro-4-nitroaniline

N-[[(2S)-1,4-dibenzylpiperazin-2-yl]methyl]-N-ethyl-2-fluoro-4-nitroaniline (PubChem CID 67274301) has the molecular formula C27H31FN4O2 and a molecular weight of 462.57 g/mol. Its IUPAC name is N-[[(2S)-1,4-dibenzylpiperazin-2-yl]methyl]-N-ethyl-2-fluoro-4-nitroaniline.

Molecular Properties

Compound NameN-[[(2S)-1,4-dibenzylpiperazin-2-yl]methyl]-N-ethyl-2-fluoro-4-nitroaniline
PubChem CID67274301
Molecular FormulaC27H31FN4O2
Molecular Weight462.57 g/mol
Exact Mass462.24
IUPAC NameN-[[(2S)-1,4-dibenzylpiperazin-2-yl]methyl]-N-ethyl-2-fluoro-4-nitroaniline
SMILESCCN(C[C@@H]1CN(Cc2ccccc2)CCN1Cc1ccccc1)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C27H31FN4O2/c1-2-30(27-14-13-24(32(33)34)17-26(27)28)21-25-20-29(18-22-9-5-3-6-10-22)15-16-31(25)19-23-11-7-4-8-12-23/h3-14,17,25H,2,15-16,18-21H2,1H3/t25-/m0/s1
InChIKeyQUFICQKCCBLMIH-VWLOTQADSA-N
XLogP4.95
TPSA52.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

N,N-diethyl-2-fluoro-4-nitroaniline
CID 67995604
(2R)-1,4-dibenzyl-2-(fluoromethyl)piperazine
CID 57436101
N-ethyl-2-fluoro-4-nitro-N-(piperidin-3-ylmethyl)aniline
CID 106643566
N-ethyl-2-fluoro-4-nitro-N-(3,3,3-trifluoropropyl)aniline
CID 133279235
(1,4-dibenzylpiperazin-2-yl)methanol
CID 10827800
2-(1,4-dibenzylpiperazin-2-yl)acetaldehyde
CID 22709781
1-benzyl-2-(4-nitrophenyl)aziridine
CID 11368817
1,3-dibenzyl-2-(4-nitrophenyl)imidazolidine
CID 1039680
(2R)-1-[(2R)-1,4-dibenzylpiperazin-2-yl]propan-2-ol
CID 100942318
dideuterio-(1,4-dibenzylpiperazin-2-yl)methanol
CID 170598960
methyl 2-(1,4-dibenzylpiperazin-2-yl)acetate
CID 22710010
1,4-dibenzyl-2-(2-methoxyethoxymethoxymethyl)piperazine
CID 69186002

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1,4-dibenzylpiperazin-2-yl]methyl]-N-ethyl-2-fluoro-4-nitroaniline?
The IUPAC name of N-[[(2S)-1,4-dibenzylpiperazin-2-yl]methyl]-N-ethyl-2-fluoro-4-nitroaniline (CID 67274301) is N-[[(2S)-1,4-dibenzylpiperazin-2-yl]methyl]-N-ethyl-2-fluoro-4-nitroaniline.
What is the SMILES notation for N-[[(2S)-1,4-dibenzylpiperazin-2-yl]methyl]-N-ethyl-2-fluoro-4-nitroaniline?
The canonical SMILES for N-[[(2S)-1,4-dibenzylpiperazin-2-yl]methyl]-N-ethyl-2-fluoro-4-nitroaniline is CCN(C[C@@H]1CN(Cc2ccccc2)CCN1Cc1ccccc1)c1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of N-[[(2S)-1,4-dibenzylpiperazin-2-yl]methyl]-N-ethyl-2-fluoro-4-nitroaniline?
The InChIKey is QUFICQKCCBLMIH-VWLOTQADSA-N. The full InChI is InChI=1S/C27H31FN4O2/c1-2-30(27-14-13-24(32(33)34)17-26(27)28)21-25-20-29(18-22-9-5-3-6-10-22)15-16-31(25)19-23-11-7-4-8-12-23/h3-14,17,25H,2,15-16,18-21H2,1H3/t25-/m0/s1.
What are the key properties of N-[[(2S)-1,4-dibenzylpiperazin-2-yl]methyl]-N-ethyl-2-fluoro-4-nitroaniline?
N-[[(2S)-1,4-dibenzylpiperazin-2-yl]methyl]-N-ethyl-2-fluoro-4-nitroaniline has a molecular weight of 462.57 g/mol, XLogP of 4.95, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1,4-dibenzylpiperazin-2-yl]methyl]-N-ethyl-2-fluoro-4-nitroaniline is sourced from PubChem (CID 67274301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).