1-benzhydryl-4-(4-phenylmethoxybut-2-ynyl)piperazine

C28H30N2O — CID 3540151

IUPAC1-benzhydryl-4-(4-phenylmethoxybut-2-ynyl)piperazine
SMILESC(#CCN1CCN(C(c2ccccc2)c2ccccc2)CC1)COCc1ccccc1
InChIInChI=1S/C28H30N2O/c1-4-12-25(13-5-1)24-31-23-11-10-18-29-19-21-30(22-20-29)28(26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-9,12-17,28H,18-24H2
InChIKeyKRHCSJUSMOTZSV-UHFFFAOYSA-N
MW410.56 g/mol
LogP4.61
Rot. Bonds7

About 1-benzhydryl-4-(4-phenylmethoxybut-2-ynyl)piperazine

1-benzhydryl-4-(4-phenylmethoxybut-2-ynyl)piperazine (PubChem CID 3540151) has the molecular formula C28H30N2O and a molecular weight of 410.56 g/mol. Its IUPAC name is 1-benzhydryl-4-(4-phenylmethoxybut-2-ynyl)piperazine.

Molecular Properties

Compound Name1-benzhydryl-4-(4-phenylmethoxybut-2-ynyl)piperazine
PubChem CID3540151
Molecular FormulaC28H30N2O
Molecular Weight410.56 g/mol
Exact Mass410.24
IUPAC Name1-benzhydryl-4-(4-phenylmethoxybut-2-ynyl)piperazine
SMILESC(#CCN1CCN(C(c2ccccc2)c2ccccc2)CC1)COCc1ccccc1
InChIInChI=1S/C28H30N2O/c1-4-12-25(13-5-1)24-31-23-11-10-18-29-19-21-30(22-20-29)28(26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-9,12-17,28H,18-24H2
InChIKeyKRHCSJUSMOTZSV-UHFFFAOYSA-N
XLogP4.61
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-benzhydryl-4-but-2-ynylpiperazine
CID 20795218
1-benzhydryl-4-(3-phenylprop-2-ynyl)piperazine;hydrochloride
CID 126480014
2-[4-(4-benzhydrylpiperazin-1-yl)but-2-ynyl]isoindole-1,3-dione;dihydrochloride
CID 16806055
1-benzhydryl-4-(3-thiophen-2-ylprop-2-ynyl)piperazine
CID 14947204
7-phenylmethoxyhepta-2,5-diynoxymethylbenzene
CID 10930944
1-benzhydryl-4-ethylpiperazine;ethane
CID 156743025
1-(4-benzhydrylpiperazin-1-yl)-3-(pyridin-3-ylmethoxy)propan-2-ol
CID 139685685
1,4-bis[4-(3-phenoxypropoxy)but-2-ynyl]piperazine
CID 3146122
1-benzhydryl-4-(2-piperidin-1-ylethyl)piperazine
CID 71411855
1-[4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]but-2-ynyl]-1-hydroxyurea
CID 23381050
(4-benzhydrylpiperazin-1-yl)-(2-phenylmethoxyphenyl)methanone
CID 4946404
2-phenyl-7-phenylmethoxyhept-5-yn-3-ol
CID 56646905

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-4-(4-phenylmethoxybut-2-ynyl)piperazine?
The IUPAC name of 1-benzhydryl-4-(4-phenylmethoxybut-2-ynyl)piperazine (CID 3540151) is 1-benzhydryl-4-(4-phenylmethoxybut-2-ynyl)piperazine.
What is the SMILES notation for 1-benzhydryl-4-(4-phenylmethoxybut-2-ynyl)piperazine?
The canonical SMILES for 1-benzhydryl-4-(4-phenylmethoxybut-2-ynyl)piperazine is C(#CCN1CCN(C(c2ccccc2)c2ccccc2)CC1)COCc1ccccc1.
What is the InChIKey of 1-benzhydryl-4-(4-phenylmethoxybut-2-ynyl)piperazine?
The InChIKey is KRHCSJUSMOTZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O/c1-4-12-25(13-5-1)24-31-23-11-10-18-29-19-21-30(22-20-29)28(26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-9,12-17,28H,18-24H2.
What are the key properties of 1-benzhydryl-4-(4-phenylmethoxybut-2-ynyl)piperazine?
1-benzhydryl-4-(4-phenylmethoxybut-2-ynyl)piperazine has a molecular weight of 410.56 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-4-(4-phenylmethoxybut-2-ynyl)piperazine is sourced from PubChem (CID 3540151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).