3,4,5-trimethoxy-N-[2-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]benzamide

C22H28N3O5+ — CID 7258591

IUPAC3,4,5-trimethoxy-N-[2-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]benzamide
SMILESCOc1cc(C(=O)Nc2ccccc2C(=O)N2CC[NH+](C)CC2)cc(OC)c1OC
InChIInChI=1S/C22H27N3O5/c1-24-9-11-25(12-10-24)22(27)16-7-5-6-8-17(16)23-21(26)15-13-18(28-2)20(30-4)19(14-15)29-3/h5-8,13-14H,9-12H2,1-4H3,(H,23,26)/p+1
InChIKeySBHMREOUSNLKKP-UHFFFAOYSA-O
MW414.48 g/mol
LogP0.94
Rot. Bonds6

About 3,4,5-trimethoxy-N-[2-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]benzamide

3,4,5-trimethoxy-N-[2-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]benzamide (PubChem CID 7258591) has the molecular formula C22H28N3O5+ and a molecular weight of 414.48 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[2-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[2-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]benzamide
PubChem CID7258591
Molecular FormulaC22H28N3O5+
Molecular Weight414.48 g/mol
Exact Mass414.20
IUPAC Name3,4,5-trimethoxy-N-[2-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]benzamide
SMILESCOc1cc(C(=O)Nc2ccccc2C(=O)N2CC[NH+](C)CC2)cc(OC)c1OC
InChIInChI=1S/C22H27N3O5/c1-24-9-11-25(12-10-24)22(27)16-7-5-6-8-17(16)23-21(26)15-13-18(28-2)20(30-4)19(14-15)29-3/h5-8,13-14H,9-12H2,1-4H3,(H,23,26)/p+1
InChIKeySBHMREOUSNLKKP-UHFFFAOYSA-O
XLogP0.94
TPSA81.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(azepane-1-carbonyl)phenyl]-3,4,5-trimethoxybenzamide
CID 4937859
3,4,5-trimethoxy-N-[2-(4-methylpiperazine-1-carbonyl)phenyl]benzamide
CID 3163319
3-chloro-4,5-dimethoxy-N-[2-(piperidine-1-carbonyl)phenyl]benzamide
CID 26905325
N-[2-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-3,4,5-trimethoxybenzamide
CID 42944718
4-fluoro-N-[2-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]benzamide
CID 6920712
N-[2-(benzamidocarbamoyl)phenyl]-3,4,5-trimethoxybenzamide
CID 126008715
3,4,5-trimethoxy-N-[2-[(2-methoxyphenyl)carbamoyl]phenyl]benzamide
CID 990875
N-[2-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]-2-(2-methylpropoxy)benzamide
CID 9206565
3-bromo-5-methoxy-N-[2-(piperidine-1-carbonyl)phenyl]-4-propoxybenzamide
CID 35275154
3-chloro-5-methoxy-4-(2-methylpropoxy)-N-[2-(piperidine-1-carbonyl)phenyl]benzamide
CID 35275877
N-[2-[[(2,4-dichlorobenzoyl)amino]carbamoyl]phenyl]-3,4,5-trimethoxybenzamide
CID 126005822
4-(2-amino-2-oxoethoxy)-N-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-3,5-dimethoxybenzamide
CID 55677040

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[2-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[2-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]benzamide (CID 7258591) is 3,4,5-trimethoxy-N-[2-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[2-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[2-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]benzamide is COc1cc(C(=O)Nc2ccccc2C(=O)N2CC[NH+](C)CC2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[2-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]benzamide?
The InChIKey is SBHMREOUSNLKKP-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27N3O5/c1-24-9-11-25(12-10-24)22(27)16-7-5-6-8-17(16)23-21(26)15-13-18(28-2)20(30-4)19(14-15)29-3/h5-8,13-14H,9-12H2,1-4H3,(H,23,26)/p+1.
What are the key properties of 3,4,5-trimethoxy-N-[2-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]benzamide?
3,4,5-trimethoxy-N-[2-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]benzamide has a molecular weight of 414.48 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[2-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]benzamide is sourced from PubChem (CID 7258591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).