N-[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-2-pyridin-3-ylethyl]-2,2-dimethylpropanamide

C23H33N4O2+ — CID 3576780

IUPACN-[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-2-pyridin-3-ylethyl]-2,2-dimethylpropanamide
SMILESCOc1ccccc1N1CC[NH+](C(CNC(=O)C(C)(C)C)c2cccnc2)CC1
InChIInChI=1S/C23H32N4O2/c1-23(2,3)22(28)25-17-20(18-8-7-11-24-16-18)27-14-12-26(13-15-27)19-9-5-6-10-21(19)29-4/h5-11,16,20H,12-15,17H2,1-4H3,(H,25,28)/p+1
InChIKeyKGWSUNOVYWGCDB-UHFFFAOYSA-O
MW397.54 g/mol
LogP1.70
Rot. Bonds6

About N-[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-2-pyridin-3-ylethyl]-2,2-dimethylpropanamide

N-[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-2-pyridin-3-ylethyl]-2,2-dimethylpropanamide (PubChem CID 3576780) has the molecular formula C23H33N4O2+ and a molecular weight of 397.54 g/mol. Its IUPAC name is N-[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-2-pyridin-3-ylethyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-2-pyridin-3-ylethyl]-2,2-dimethylpropanamide
PubChem CID3576780
Molecular FormulaC23H33N4O2+
Molecular Weight397.54 g/mol
Exact Mass397.26
IUPAC NameN-[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-2-pyridin-3-ylethyl]-2,2-dimethylpropanamide
SMILESCOc1ccccc1N1CC[NH+](C(CNC(=O)C(C)(C)C)c2cccnc2)CC1
InChIInChI=1S/C23H32N4O2/c1-23(2,3)22(28)25-17-20(18-8-7-11-24-16-18)27-14-12-26(13-15-27)19-9-5-6-10-21(19)29-4/h5-11,16,20H,12-15,17H2,1-4H3,(H,25,28)/p+1
InChIKeyKGWSUNOVYWGCDB-UHFFFAOYSA-O
XLogP1.70
TPSA58.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-2-pyridin-3-ylethyl]furan-2-carboxamide
CID 3576786
N-[2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-pyridin-3-ylethyl]-2-methylpropanamide
CID 4067157
N'-[(2S)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-N-[(4-methylphenyl)methyl]oxamide
CID 40773895
(2R)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2-methylpropyl)propanamide
CID 9249294
N-[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2-pyridin-3-ylethyl]cyclopropanecarboxamide
CID 4059551
N-[2-(4-phenylpiperazin-1-ium-1-yl)-2-pyridin-3-ylethyl]furan-2-carboxamide
CID 3503410
4-fluoro-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]benzenesulfonamide
CID 16806785
(2R)-N-(tert-butylcarbamoyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9249446
(2R)-N-[(2-chlorophenyl)methyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9249328
1-[(1R)-1-(1-tert-butyltetrazol-5-yl)butyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 7383966
N-[2-(4-fluorophenyl)sulfonyl-2-pyridin-3-ylethyl]-2,2-dimethylpropanamide
CID 21002091
(2R)-N-benzyl-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-methylpropanamide
CID 8004755

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-2-pyridin-3-ylethyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-2-pyridin-3-ylethyl]-2,2-dimethylpropanamide (CID 3576780) is N-[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-2-pyridin-3-ylethyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-2-pyridin-3-ylethyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-2-pyridin-3-ylethyl]-2,2-dimethylpropanamide is COc1ccccc1N1CC[NH+](C(CNC(=O)C(C)(C)C)c2cccnc2)CC1.
What is the InChIKey of N-[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-2-pyridin-3-ylethyl]-2,2-dimethylpropanamide?
The InChIKey is KGWSUNOVYWGCDB-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H32N4O2/c1-23(2,3)22(28)25-17-20(18-8-7-11-24-16-18)27-14-12-26(13-15-27)19-9-5-6-10-21(19)29-4/h5-11,16,20H,12-15,17H2,1-4H3,(H,25,28)/p+1.
What are the key properties of N-[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-2-pyridin-3-ylethyl]-2,2-dimethylpropanamide?
N-[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-2-pyridin-3-ylethyl]-2,2-dimethylpropanamide has a molecular weight of 397.54 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-2-pyridin-3-ylethyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 3576780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).