1-[(4-tert-butylphenyl)methyl]-4-[(2-chloro-5-propan-2-ylphenyl)methyl]piperazine

C25H35ClN2 — CID 155160518

IUPAC1-[(4-tert-butylphenyl)methyl]-4-[(2-chloro-5-propan-2-ylphenyl)methyl]piperazine
SMILESCC(C)c1ccc(Cl)c(CN2CCN(Cc3ccc(C(C)(C)C)cc3)CC2)c1
InChIInChI=1S/C25H35ClN2/c1-19(2)21-8-11-24(26)22(16-21)18-28-14-12-27(13-15-28)17-20-6-9-23(10-7-20)25(3,4)5/h6-11,16,19H,12-15,17-18H2,1-5H3
InChIKeyKPKFVWUCRKELLR-UHFFFAOYSA-N
MW399.02 g/mol
LogP6.08
Rot. Bonds5

About 1-[(4-tert-butylphenyl)methyl]-4-[(2-chloro-5-propan-2-ylphenyl)methyl]piperazine

1-[(4-tert-butylphenyl)methyl]-4-[(2-chloro-5-propan-2-ylphenyl)methyl]piperazine (PubChem CID 155160518) has the molecular formula C25H35ClN2 and a molecular weight of 399.02 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-4-[(2-chloro-5-propan-2-ylphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-4-[(2-chloro-5-propan-2-ylphenyl)methyl]piperazine
PubChem CID155160518
Molecular FormulaC25H35ClN2
Molecular Weight399.02 g/mol
Exact Mass398.25
IUPAC Name1-[(4-tert-butylphenyl)methyl]-4-[(2-chloro-5-propan-2-ylphenyl)methyl]piperazine
SMILESCC(C)c1ccc(Cl)c(CN2CCN(Cc3ccc(C(C)(C)C)cc3)CC2)c1
InChIInChI=1S/C25H35ClN2/c1-19(2)21-8-11-24(26)22(16-21)18-28-14-12-27(13-15-28)17-20-6-9-23(10-7-20)25(3,4)5/h6-11,16,19H,12-15,17-18H2,1-5H3
InChIKeyKPKFVWUCRKELLR-UHFFFAOYSA-N
XLogP6.08
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.02
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-propan-2-ylphenyl)methyl]azetidine
CID 58279197
1-(2-chloroethyl)-4-[(4-propan-2-ylphenyl)methyl]piperazine
CID 55183481
2,2-dimethyl-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 110399044
2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetonitrile
CID 60676643
1,4-bis[(4-tert-butylphenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 11328765
2-methyl-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propan-1-amine
CID 43252940
4-[(2-chloro-4-propan-2-ylphenyl)methyl]morpholine;ethane
CID 143579646
1-(4-methylphenyl)-4-[(4-propan-2-ylphenyl)methyl]piperazine
CID 1375687
N-methyl-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-amine
CID 60820296
3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propanoic acid
CID 43396140
1-(4-chlorophenyl)-4-[(5-propan-2-yl-2-propylphenyl)methyl]piperazine
CID 70919328
1-[(4-tert-butylphenyl)methyl]-4-(2-chloro-4-fluorophenyl)sulfonylpiperazine
CID 3766519

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-4-[(2-chloro-5-propan-2-ylphenyl)methyl]piperazine?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-4-[(2-chloro-5-propan-2-ylphenyl)methyl]piperazine (CID 155160518) is 1-[(4-tert-butylphenyl)methyl]-4-[(2-chloro-5-propan-2-ylphenyl)methyl]piperazine.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-4-[(2-chloro-5-propan-2-ylphenyl)methyl]piperazine?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-4-[(2-chloro-5-propan-2-ylphenyl)methyl]piperazine is CC(C)c1ccc(Cl)c(CN2CCN(Cc3ccc(C(C)(C)C)cc3)CC2)c1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-4-[(2-chloro-5-propan-2-ylphenyl)methyl]piperazine?
The InChIKey is KPKFVWUCRKELLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35ClN2/c1-19(2)21-8-11-24(26)22(16-21)18-28-14-12-27(13-15-28)17-20-6-9-23(10-7-20)25(3,4)5/h6-11,16,19H,12-15,17-18H2,1-5H3.
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-4-[(2-chloro-5-propan-2-ylphenyl)methyl]piperazine?
1-[(4-tert-butylphenyl)methyl]-4-[(2-chloro-5-propan-2-ylphenyl)methyl]piperazine has a molecular weight of 399.02 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-4-[(2-chloro-5-propan-2-ylphenyl)methyl]piperazine is sourced from PubChem (CID 155160518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).