N-benzyl-4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]benzamide

C26H31N3O+2 — CID 7410516

IUPACN-benzyl-4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]benzamide
SMILESO=C(NCc1ccccc1)c1ccc(C[NH+]2CC[NH+](Cc3ccccc3)CC2)cc1
InChIInChI=1S/C26H29N3O/c30-26(27-19-22-7-3-1-4-8-22)25-13-11-24(12-14-25)21-29-17-15-28(16-18-29)20-23-9-5-2-6-10-23/h1-14H,15-21H2,(H,27,30)/p+2
InChIKeyWEOVYVNCGHDMAS-UHFFFAOYSA-P
MW401.55 g/mol
LogP1.10
Rot. Bonds7

About N-benzyl-4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]benzamide

N-benzyl-4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]benzamide (PubChem CID 7410516) has the molecular formula C26H31N3O+2 and a molecular weight of 401.55 g/mol. Its IUPAC name is N-benzyl-4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-benzyl-4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]benzamide
PubChem CID7410516
Molecular FormulaC26H31N3O+2
Molecular Weight401.55 g/mol
Exact Mass401.25
IUPAC NameN-benzyl-4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]benzamide
SMILESO=C(NCc1ccccc1)c1ccc(C[NH+]2CC[NH+](Cc3ccccc3)CC2)cc1
InChIInChI=1S/C26H29N3O/c30-26(27-19-22-7-3-1-4-8-22)25-13-11-24(12-14-25)21-29-17-15-28(16-18-29)20-23-9-5-2-6-10-23/h1-14H,15-21H2,(H,27,30)/p+2
InChIKeyWEOVYVNCGHDMAS-UHFFFAOYSA-P
XLogP1.10
TPSA37.98 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]benzamide?
The IUPAC name of N-benzyl-4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]benzamide (CID 7410516) is N-benzyl-4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]benzamide.
What is the SMILES notation for N-benzyl-4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]benzamide?
The canonical SMILES for N-benzyl-4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]benzamide is O=C(NCc1ccccc1)c1ccc(C[NH+]2CC[NH+](Cc3ccccc3)CC2)cc1.
What is the InChIKey of N-benzyl-4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]benzamide?
The InChIKey is WEOVYVNCGHDMAS-UHFFFAOYSA-P. The full InChI is InChI=1S/C26H29N3O/c30-26(27-19-22-7-3-1-4-8-22)25-13-11-24(12-14-25)21-29-17-15-28(16-18-29)20-23-9-5-2-6-10-23/h1-14H,15-21H2,(H,27,30)/p+2.
What are the key properties of N-benzyl-4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]benzamide?
N-benzyl-4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]benzamide has a molecular weight of 401.55 g/mol, XLogP of 1.10, 7 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]benzamide is sourced from PubChem (CID 7410516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).