N-benzyl-5-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-methyl-N-propan-2-ylbenzamide

C37H43N3O — CID 22180258

IUPACN-benzyl-5-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-methyl-N-propan-2-ylbenzamide
SMILESCc1ccc(N2CCN(CCC(c3ccccc3)c3ccccc3)CC2)cc1C(=O)N(Cc1ccccc1)C(C)C
InChIInChI=1S/C37H43N3O/c1-29(2)40(28-31-13-7-4-8-14-31)37(41)36-27-34(20-19-30(36)3)39-25-23-38(24-26-39)22-21-35(32-15-9-5-10-16-32)33-17-11-6-12-18-33/h4-20,27,29,35H,21-26,28H2,1-3H3
InChIKeyWWYJFPBNTFLISQ-UHFFFAOYSA-N
MW545.77 g/mol
LogP7.39
Rot. Bonds10

About N-benzyl-5-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-methyl-N-propan-2-ylbenzamide

N-benzyl-5-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-methyl-N-propan-2-ylbenzamide (PubChem CID 22180258) has the molecular formula C37H43N3O and a molecular weight of 545.77 g/mol. Its IUPAC name is N-benzyl-5-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-methyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-benzyl-5-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-methyl-N-propan-2-ylbenzamide
PubChem CID22180258
Molecular FormulaC37H43N3O
Molecular Weight545.77 g/mol
Exact Mass545.34
IUPAC NameN-benzyl-5-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-methyl-N-propan-2-ylbenzamide
SMILESCc1ccc(N2CCN(CCC(c3ccccc3)c3ccccc3)CC2)cc1C(=O)N(Cc1ccccc1)C(C)C
InChIInChI=1S/C37H43N3O/c1-29(2)40(28-31-13-7-4-8-14-31)37(41)36-27-34(20-19-30(36)3)39-25-23-38(24-26-39)22-21-35(32-15-9-5-10-16-32)33-17-11-6-12-18-33/h4-20,27,29,35H,21-26,28H2,1-3H3
InChIKeyWWYJFPBNTFLISQ-UHFFFAOYSA-N
XLogP7.39
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.77
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-methyl-N-propan-2-ylbenzamide?
The IUPAC name of N-benzyl-5-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-methyl-N-propan-2-ylbenzamide (CID 22180258) is N-benzyl-5-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-methyl-N-propan-2-ylbenzamide.
What is the SMILES notation for N-benzyl-5-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-methyl-N-propan-2-ylbenzamide?
The canonical SMILES for N-benzyl-5-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-methyl-N-propan-2-ylbenzamide is Cc1ccc(N2CCN(CCC(c3ccccc3)c3ccccc3)CC2)cc1C(=O)N(Cc1ccccc1)C(C)C.
What is the InChIKey of N-benzyl-5-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-methyl-N-propan-2-ylbenzamide?
The InChIKey is WWYJFPBNTFLISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N3O/c1-29(2)40(28-31-13-7-4-8-14-31)37(41)36-27-34(20-19-30(36)3)39-25-23-38(24-26-39)22-21-35(32-15-9-5-10-16-32)33-17-11-6-12-18-33/h4-20,27,29,35H,21-26,28H2,1-3H3.
What are the key properties of N-benzyl-5-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-methyl-N-propan-2-ylbenzamide?
N-benzyl-5-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-methyl-N-propan-2-ylbenzamide has a molecular weight of 545.77 g/mol, XLogP of 7.39, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 22180258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).