N-[2-(4-benzylpiperazin-4-ium-1-carbonyl)phenyl]-4-methylbenzamide

C26H28N3O2+ — CID 4048530

IUPACN-[2-(4-benzylpiperazin-4-ium-1-carbonyl)phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccccc2C(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1
InChIInChI=1S/C26H27N3O2/c1-20-11-13-22(14-12-20)25(30)27-24-10-6-5-9-23(24)26(31)29-17-15-28(16-18-29)19-21-7-3-2-4-8-21/h2-14H,15-19H2,1H3,(H,27,30)/p+1
InChIKeySREDBHQUIGOOLY-UHFFFAOYSA-O
MW414.53 g/mol
LogP2.79
Rot. Bonds5

About N-[2-(4-benzylpiperazin-4-ium-1-carbonyl)phenyl]-4-methylbenzamide

N-[2-(4-benzylpiperazin-4-ium-1-carbonyl)phenyl]-4-methylbenzamide (PubChem CID 4048530) has the molecular formula C26H28N3O2+ and a molecular weight of 414.53 g/mol. Its IUPAC name is N-[2-(4-benzylpiperazin-4-ium-1-carbonyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-(4-benzylpiperazin-4-ium-1-carbonyl)phenyl]-4-methylbenzamide
PubChem CID4048530
Molecular FormulaC26H28N3O2+
Molecular Weight414.53 g/mol
Exact Mass414.22
IUPAC NameN-[2-(4-benzylpiperazin-4-ium-1-carbonyl)phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccccc2C(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1
InChIInChI=1S/C26H27N3O2/c1-20-11-13-22(14-12-20)25(30)27-24-10-6-5-9-23(24)26(31)29-17-15-28(16-18-29)19-21-7-3-2-4-8-21/h2-14H,15-19H2,1H3,(H,27,30)/p+1
InChIKeySREDBHQUIGOOLY-UHFFFAOYSA-O
XLogP2.79
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(4-benzylpiperidine-1-carbonyl)phenyl]-4-methylbenzamide
CID 577225
4-methyl-N-[2-(4-methylpiperidine-1-carbonyl)phenyl]benzamide
CID 566959
4-fluoro-N-[2-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]benzamide
CID 6920712
N-[2-(4-benzoylpiperazine-1-carbonyl)phenyl]benzamide
CID 32904614
1-N,4-N-bis[2-(azepane-1-carbonyl)phenyl]benzene-1,4-dicarboxamide
CID 4938376
(4-benzylpiperazin-4-ium-1-yl)-(2-methoxy-5-methylphenyl)methanone
CID 9041611
N-[2-[(furan-2-carbonylamino)carbamoyl]phenyl]-4-methylbenzamide
CID 126007751
(4-benzylpiperazin-4-ium-1-yl)-phenylmethanone chloride
CID 18530111
ethyl 4-[2-[[4-[(2-phenylacetyl)amino]benzoyl]amino]benzoyl]piperazine-1-carboxylate
CID 17119641
6-(4-benzylpiperazin-4-ium-1-carbonyl)-2-(4-methylphenyl)-1,4-dihydropyridazin-3-one
CID 2013733
N-[[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]-4-methylbenzamide
CID 6985411
(4-benzylpiperazin-4-ium-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 9041784

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperazin-4-ium-1-carbonyl)phenyl]-4-methylbenzamide?
The IUPAC name of N-[2-(4-benzylpiperazin-4-ium-1-carbonyl)phenyl]-4-methylbenzamide (CID 4048530) is N-[2-(4-benzylpiperazin-4-ium-1-carbonyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for N-[2-(4-benzylpiperazin-4-ium-1-carbonyl)phenyl]-4-methylbenzamide?
The canonical SMILES for N-[2-(4-benzylpiperazin-4-ium-1-carbonyl)phenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccccc2C(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1.
What is the InChIKey of N-[2-(4-benzylpiperazin-4-ium-1-carbonyl)phenyl]-4-methylbenzamide?
The InChIKey is SREDBHQUIGOOLY-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H27N3O2/c1-20-11-13-22(14-12-20)25(30)27-24-10-6-5-9-23(24)26(31)29-17-15-28(16-18-29)19-21-7-3-2-4-8-21/h2-14H,15-19H2,1H3,(H,27,30)/p+1.
What are the key properties of N-[2-(4-benzylpiperazin-4-ium-1-carbonyl)phenyl]-4-methylbenzamide?
N-[2-(4-benzylpiperazin-4-ium-1-carbonyl)phenyl]-4-methylbenzamide has a molecular weight of 414.53 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzylpiperazin-4-ium-1-carbonyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 4048530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).