1-benzyl-4-[(3S)-3-phenylbutyl]piperazine

C21H28N2 — CID 1376475

IUPAC1-benzyl-4-[(3S)-3-phenylbutyl]piperazine
SMILESC[C@@H](CCN1CCN(Cc2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C21H28N2/c1-19(21-10-6-3-7-11-21)12-13-22-14-16-23(17-15-22)18-20-8-4-2-5-9-20/h2-11,19H,12-18H2,1H3/t19-/m0/s1
InChIKeyNMGYYUQHEIXWFP-IBGZPJMESA-N
MW308.47 g/mol
LogP4.00
Rot. Bonds6

About 1-benzyl-4-[(3S)-3-phenylbutyl]piperazine

1-benzyl-4-[(3S)-3-phenylbutyl]piperazine (PubChem CID 1376475) has the molecular formula C21H28N2 and a molecular weight of 308.47 g/mol. Its IUPAC name is 1-benzyl-4-[(3S)-3-phenylbutyl]piperazine.

Molecular Properties

Compound Name1-benzyl-4-[(3S)-3-phenylbutyl]piperazine
PubChem CID1376475
Molecular FormulaC21H28N2
Molecular Weight308.47 g/mol
Exact Mass308.23
IUPAC Name1-benzyl-4-[(3S)-3-phenylbutyl]piperazine
SMILESC[C@@H](CCN1CCN(Cc2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C21H28N2/c1-19(21-10-6-3-7-11-21)12-13-22-14-16-23(17-15-22)18-20-8-4-2-5-9-20/h2-11,19H,12-18H2,1H3/t19-/m0/s1
InChIKeyNMGYYUQHEIXWFP-IBGZPJMESA-N
XLogP4.00
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-4-(4-benzylpiperazin-1-yl)butan-2-amine
CID 93338021
1-benzyl-4-(3-chloro-3-phenylpropyl)piperazine;hydrochloride
CID 23723096
1-phenyl-4-[(3R)-3-phenylbutyl]piperazine
CID 7047121
4-methyl-1-[(3S)-3-phenylbutyl]-1,4-diazepan-5-one
CID 42464655
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
2-[4-(3-phenylbutyl)piperazin-1-yl]propanoic acid
CID 65062408
4-phenyl-1-(3-phenylbutyl)piperidine
CID 54520789
1-ethyl-4-[3-(4-phenylphenyl)butyl]piperazine
CID 57008677
6-(4-benzylpiperazin-1-yl)hexan-2-amine
CID 82853260
3-(4-benzylpiperazin-1-yl)-1-(4-chlorophenyl)propan-1-amine
CID 113229549
1-(4-benzylpiperazin-1-yl)-2-phenylpropan-1-one
CID 71304914
1-benzyl-4-(3-phenyl-3-pyridin-2-ylpropyl)piperazine
CID 86201400

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(3S)-3-phenylbutyl]piperazine?
The IUPAC name of 1-benzyl-4-[(3S)-3-phenylbutyl]piperazine (CID 1376475) is 1-benzyl-4-[(3S)-3-phenylbutyl]piperazine.
What is the SMILES notation for 1-benzyl-4-[(3S)-3-phenylbutyl]piperazine?
The canonical SMILES for 1-benzyl-4-[(3S)-3-phenylbutyl]piperazine is C[C@@H](CCN1CCN(Cc2ccccc2)CC1)c1ccccc1.
What is the InChIKey of 1-benzyl-4-[(3S)-3-phenylbutyl]piperazine?
The InChIKey is NMGYYUQHEIXWFP-IBGZPJMESA-N. The full InChI is InChI=1S/C21H28N2/c1-19(21-10-6-3-7-11-21)12-13-22-14-16-23(17-15-22)18-20-8-4-2-5-9-20/h2-11,19H,12-18H2,1H3/t19-/m0/s1.
What are the key properties of 1-benzyl-4-[(3S)-3-phenylbutyl]piperazine?
1-benzyl-4-[(3S)-3-phenylbutyl]piperazine has a molecular weight of 308.47 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(3S)-3-phenylbutyl]piperazine is sourced from PubChem (CID 1376475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).