1-[3-(3-azidophenyl)propyl]-4-(2-benzhydryloxyethyl)piperazine

C28H33N5O — CID 3083213

IUPAC1-[3-(3-azidophenyl)propyl]-4-(2-benzhydryloxyethyl)piperazine
SMILES[N-]=[N+]=Nc1cccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C28H33N5O/c29-31-30-27-15-7-9-24(23-27)10-8-16-32-17-19-33(20-18-32)21-22-34-28(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-7,9,11-15,23,28H,8,10,16-22H2
InChIKeyROOYMGNUQMMFRW-UHFFFAOYSA-N
MW455.61 g/mol
LogP5.98
Rot. Bonds11

About 1-[3-(3-azidophenyl)propyl]-4-(2-benzhydryloxyethyl)piperazine

1-[3-(3-azidophenyl)propyl]-4-(2-benzhydryloxyethyl)piperazine (PubChem CID 3083213) has the molecular formula C28H33N5O and a molecular weight of 455.61 g/mol. Its IUPAC name is 1-[3-(3-azidophenyl)propyl]-4-(2-benzhydryloxyethyl)piperazine.

Molecular Properties

Compound Name1-[3-(3-azidophenyl)propyl]-4-(2-benzhydryloxyethyl)piperazine
PubChem CID3083213
Molecular FormulaC28H33N5O
Molecular Weight455.61 g/mol
Exact Mass455.27
IUPAC Name1-[3-(3-azidophenyl)propyl]-4-(2-benzhydryloxyethyl)piperazine
SMILES[N-]=[N+]=Nc1cccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C28H33N5O/c29-31-30-27-15-7-9-24(23-27)10-8-16-32-17-19-33(20-18-32)21-22-34-28(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-7,9,11-15,23,28H,8,10,16-22H2
InChIKeyROOYMGNUQMMFRW-UHFFFAOYSA-N
XLogP5.98
TPSA64.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.61
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-(2-(Diphenylmethoxy)ethyl)-4-(2-(4-azido-3-iodophenyl)ethyl)piperazine
CID 21121222
1-(2-Benzylprop-2-en-1-yl)-4-[2-(diphenylmethoxy)ethyl]piperazine
CID 24825331
4-[4-(2-Benzhydryloxy-ethyl)-piperidin-1-ylmethyl]-phenylamine
CID 10501178
(S)-N-phenyl-4-((2-phenylmorpholino)methyl)aniline
CID 44573464
1-(2-Benzhydryloxyethyl)-4-benzylpiperazine
CID 127026611
1-phenyl-4-[2-[(2R,6S)-6-phenyloxan-2-yl]ethyl]piperazine
CID 164616454
1-phenyl-4-[2-[(2S,6R)-6-phenyloxan-2-yl]ethyl]piperazine
CID 164622226
Piperazine, 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-phenyl-
CID 71332336
3-(4-Propylmorpholin-2-yl)benzenamine
CID 44443915
1-(4-Fluorophenyl)-4-(2-methoxy-2-phenylethyl)piperazine--hydrogen chloride (1/1)
CID 203027
(4S)-4-benzhydryloxy-2,2-dimethyl-1-phenylpiperidine
CID 44560347
1-(2-(Bis-(4-fluorophenyl)methoxy)ethyl)-4-(2-(4-azido-3-iodophenyl)ethyl)piperazine
CID 130186

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-azidophenyl)propyl]-4-(2-benzhydryloxyethyl)piperazine?
The IUPAC name of 1-[3-(3-azidophenyl)propyl]-4-(2-benzhydryloxyethyl)piperazine (CID 3083213) is 1-[3-(3-azidophenyl)propyl]-4-(2-benzhydryloxyethyl)piperazine.
What is the SMILES notation for 1-[3-(3-azidophenyl)propyl]-4-(2-benzhydryloxyethyl)piperazine?
The canonical SMILES for 1-[3-(3-azidophenyl)propyl]-4-(2-benzhydryloxyethyl)piperazine is [N-]=[N+]=Nc1cccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)c1.
What is the InChIKey of 1-[3-(3-azidophenyl)propyl]-4-(2-benzhydryloxyethyl)piperazine?
The InChIKey is ROOYMGNUQMMFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O/c29-31-30-27-15-7-9-24(23-27)10-8-16-32-17-19-33(20-18-32)21-22-34-28(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-7,9,11-15,23,28H,8,10,16-22H2.
What are the key properties of 1-[3-(3-azidophenyl)propyl]-4-(2-benzhydryloxyethyl)piperazine?
1-[3-(3-azidophenyl)propyl]-4-(2-benzhydryloxyethyl)piperazine has a molecular weight of 455.61 g/mol, XLogP of 5.98, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-azidophenyl)propyl]-4-(2-benzhydryloxyethyl)piperazine is sourced from PubChem (CID 3083213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).