4-benzhydryl-N-[2-(4-bromophenyl)ethyl]piperazine-1-carboxamide

C26H28BrN3O — CID 108902253

IUPAC4-benzhydryl-N-[2-(4-bromophenyl)ethyl]piperazine-1-carboxamide
SMILESO=C(NCCc1ccc(Br)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H28BrN3O/c27-24-13-11-21(12-14-24)15-16-28-26(31)30-19-17-29(18-20-30)25(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-14,25H,15-20H2,(H,28,31)
InChIKeyBKLRHAPHBUZVEC-UHFFFAOYSA-N
MW478.43 g/mol
LogP5.11
Rot. Bonds6

About 4-benzhydryl-N-[2-(4-bromophenyl)ethyl]piperazine-1-carboxamide

4-benzhydryl-N-[2-(4-bromophenyl)ethyl]piperazine-1-carboxamide (PubChem CID 108902253) has the molecular formula C26H28BrN3O and a molecular weight of 478.43 g/mol. Its IUPAC name is 4-benzhydryl-N-[2-(4-bromophenyl)ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-benzhydryl-N-[2-(4-bromophenyl)ethyl]piperazine-1-carboxamide
PubChem CID108902253
Molecular FormulaC26H28BrN3O
Molecular Weight478.43 g/mol
Exact Mass477.14
IUPAC Name4-benzhydryl-N-[2-(4-bromophenyl)ethyl]piperazine-1-carboxamide
SMILESO=C(NCCc1ccc(Br)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H28BrN3O/c27-24-13-11-21(12-14-24)15-16-28-26(31)30-19-17-29(18-20-30)25(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-14,25H,15-20H2,(H,28,31)
InChIKeyBKLRHAPHBUZVEC-UHFFFAOYSA-N
XLogP5.11
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.43
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-benzhydryl-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 46100871
N-[2-(4-bromophenyl)ethyl]-4-methylpiperazine-1-carboxamide
CID 108902313
4-[(S)-(4-bromophenyl)-phenylmethyl]-N-(furan-2-ylmethyl)piperazine-1-carboxamide
CID 92768333
1-[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-phenylethanone
CID 92768650
4-benzhydryl-N-(2-methylpropyl)piperazine-1-carboxamide
CID 108867265
4-benzhydryl-N-(3-hydroxy-2-oxopropyl)piperazine-1-carboxamide
CID 167594860
4-benzhydryl-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide
CID 86912557
N-benzyl-4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxamide
CID 92767870
(2R)-1-[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-phenylbutan-1-one
CID 92769934
1-[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-ethylbutan-1-one
CID 92760743
1-(4-benzhydrylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2849742
4-benzhydryl-N-[4-[(4-benzhydrylpiperazine-1-carbonyl)amino]phenyl]piperazine-1-carboxamide
CID 43834011

Frequently Asked Questions

What is the IUPAC name of 4-benzhydryl-N-[2-(4-bromophenyl)ethyl]piperazine-1-carboxamide?
The IUPAC name of 4-benzhydryl-N-[2-(4-bromophenyl)ethyl]piperazine-1-carboxamide (CID 108902253) is 4-benzhydryl-N-[2-(4-bromophenyl)ethyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-benzhydryl-N-[2-(4-bromophenyl)ethyl]piperazine-1-carboxamide?
The canonical SMILES for 4-benzhydryl-N-[2-(4-bromophenyl)ethyl]piperazine-1-carboxamide is O=C(NCCc1ccc(Br)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 4-benzhydryl-N-[2-(4-bromophenyl)ethyl]piperazine-1-carboxamide?
The InChIKey is BKLRHAPHBUZVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrN3O/c27-24-13-11-21(12-14-24)15-16-28-26(31)30-19-17-29(18-20-30)25(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-14,25H,15-20H2,(H,28,31).
What are the key properties of 4-benzhydryl-N-[2-(4-bromophenyl)ethyl]piperazine-1-carboxamide?
4-benzhydryl-N-[2-(4-bromophenyl)ethyl]piperazine-1-carboxamide has a molecular weight of 478.43 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzhydryl-N-[2-(4-bromophenyl)ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 108902253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).