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

C23H27N4O3+ — CID 3576786

IUPACN-[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-2-pyridin-3-ylethyl]furan-2-carboxamide
SMILESCOc1ccccc1N1CC[NH+](C(CNC(=O)c2ccco2)c2cccnc2)CC1
InChIInChI=1S/C23H26N4O3/c1-29-21-8-3-2-7-19(21)26-11-13-27(14-12-26)20(18-6-4-10-24-16-18)17-25-23(28)22-9-5-15-30-22/h2-10,15-16,20H,11-14,17H2,1H3,(H,25,28)/p+1
InChIKeyXBLQAZLPKSLIOW-UHFFFAOYSA-O
MW407.49 g/mol
LogP1.56
Rot. Bonds7

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

N-[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-2-pyridin-3-ylethyl]furan-2-carboxamide (PubChem CID 3576786) has the molecular formula C23H27N4O3+ and a molecular weight of 407.49 g/mol. Its IUPAC name is N-[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-2-pyridin-3-ylethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-2-pyridin-3-ylethyl]furan-2-carboxamide
PubChem CID3576786
Molecular FormulaC23H27N4O3+
Molecular Weight407.49 g/mol
Exact Mass407.21
IUPAC NameN-[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-2-pyridin-3-ylethyl]furan-2-carboxamide
SMILESCOc1ccccc1N1CC[NH+](C(CNC(=O)c2ccco2)c2cccnc2)CC1
InChIInChI=1S/C23H26N4O3/c1-29-21-8-3-2-7-19(21)26-11-13-27(14-12-26)20(18-6-4-10-24-16-18)17-25-23(28)22-9-5-15-30-22/h2-10,15-16,20H,11-14,17H2,1H3,(H,25,28)/p+1
InChIKeyXBLQAZLPKSLIOW-UHFFFAOYSA-O
XLogP1.56
TPSA72.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-phenylpiperazin-1-ium-1-yl)-2-pyridin-3-ylethyl]furan-2-carboxamide
CID 3503410
N-[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-2-pyridin-3-ylethyl]-2,2-dimethylpropanamide
CID 3576780
N-[2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-pyridin-3-ylethyl]-2-methylpropanamide
CID 4067157
N-[(2R)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]furan-2-carboxamide
CID 7162992
N'-[(2S)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-N-[(4-methylphenyl)methyl]oxamide
CID 40773895
N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)furan-2-carboxamide
CID 3241753
[2-(furan-2-carbonylamino)-1-pyridin-3-ylethyl]-dimethylazanium
CID 5043626
(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-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]furan-2-carboxamide
CID 7496461
[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate
CID 8846968
methyl 4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 6926435

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-2-pyridin-3-ylethyl]furan-2-carboxamide?
The IUPAC name of N-[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-2-pyridin-3-ylethyl]furan-2-carboxamide (CID 3576786) is N-[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-2-pyridin-3-ylethyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-2-pyridin-3-ylethyl]furan-2-carboxamide?
The canonical SMILES for N-[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-2-pyridin-3-ylethyl]furan-2-carboxamide is COc1ccccc1N1CC[NH+](C(CNC(=O)c2ccco2)c2cccnc2)CC1.
What is the InChIKey of N-[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-2-pyridin-3-ylethyl]furan-2-carboxamide?
The InChIKey is XBLQAZLPKSLIOW-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H26N4O3/c1-29-21-8-3-2-7-19(21)26-11-13-27(14-12-26)20(18-6-4-10-24-16-18)17-25-23(28)22-9-5-15-30-22/h2-10,15-16,20H,11-14,17H2,1H3,(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]furan-2-carboxamide?
N-[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-2-pyridin-3-ylethyl]furan-2-carboxamide has a molecular weight of 407.49 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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]furan-2-carboxamide is sourced from PubChem (CID 3576786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).