N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-phenylmethoxybenzamide

C25H28N3O2+ — CID 7085466

IUPACN-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-phenylmethoxybenzamide
SMILESC[NH+]1CCN(c2ccc(NC(=O)c3cccc(OCc4ccccc4)c3)cc2)CC1
InChIInChI=1S/C25H27N3O2/c1-27-14-16-28(17-15-27)23-12-10-22(11-13-23)26-25(29)21-8-5-9-24(18-21)30-19-20-6-3-2-4-7-20/h2-13,18H,14-17,19H2,1H3,(H,26,29)/p+1
InChIKeyMVANGJDUHJVWID-UHFFFAOYSA-O
MW402.52 g/mol
LogP2.85
Rot. Bonds6

About N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-phenylmethoxybenzamide

N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-phenylmethoxybenzamide (PubChem CID 7085466) has the molecular formula C25H28N3O2+ and a molecular weight of 402.52 g/mol. Its IUPAC name is N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-phenylmethoxybenzamide
PubChem CID7085466
Molecular FormulaC25H28N3O2+
Molecular Weight402.52 g/mol
Exact Mass402.22
IUPAC NameN-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-phenylmethoxybenzamide
SMILESC[NH+]1CCN(c2ccc(NC(=O)c3cccc(OCc4ccccc4)c3)cc2)CC1
InChIInChI=1S/C25H27N3O2/c1-27-14-16-28(17-15-27)23-12-10-22(11-13-23)26-25(29)21-8-5-9-24(18-21)30-19-20-6-3-2-4-7-20/h2-13,18H,14-17,19H2,1H3,(H,26,29)/p+1
InChIKeyMVANGJDUHJVWID-UHFFFAOYSA-O
XLogP2.85
TPSA46.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-phenylmethoxy-N-(4-piperidin-1-ylphenyl)benzamide
CID 2275832
N-[4-(dimethylamino)phenyl]-3-phenylmethoxybenzamide
CID 23733067
3-fluoro-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]benzamide
CID 6957194
3-phenylmethoxy-N-[4-(pyrrolidin-1-ylmethyl)phenyl]benzamide
CID 3296520
[3-[(4-phenylmethoxyphenyl)carbamoyl]phenyl] acetate
CID 2995401
N-(3,4-dichlorophenyl)-3-phenylmethoxybenzamide
CID 17148514
3-ethoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 834145
N-[4-(2-methylpropoxy)phenyl]-3-phenylmethoxybenzamide
CID 17148534
phenyl N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]carbamate
CID 7084930
3-methoxy-N-(3-phenylmethoxyphenyl)benzamide
CID 135564193
N-[4-[(2R)-butan-2-yl]phenyl]-3-phenylmethoxybenzamide
CID 8778703
N-(4-piperidin-1-ylphenyl)-3-propoxybenzamide
CID 2894189

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-phenylmethoxybenzamide?
The IUPAC name of N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-phenylmethoxybenzamide (CID 7085466) is N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-phenylmethoxybenzamide.
What is the SMILES notation for N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-phenylmethoxybenzamide?
The canonical SMILES for N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-phenylmethoxybenzamide is C[NH+]1CCN(c2ccc(NC(=O)c3cccc(OCc4ccccc4)c3)cc2)CC1.
What is the InChIKey of N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-phenylmethoxybenzamide?
The InChIKey is MVANGJDUHJVWID-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H27N3O2/c1-27-14-16-28(17-15-27)23-12-10-22(11-13-23)26-25(29)21-8-5-9-24(18-21)30-19-20-6-3-2-4-7-20/h2-13,18H,14-17,19H2,1H3,(H,26,29)/p+1.
What are the key properties of N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-phenylmethoxybenzamide?
N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-phenylmethoxybenzamide has a molecular weight of 402.52 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-phenylmethoxybenzamide is sourced from PubChem (CID 7085466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).