2-[2-[2-[4-[6-[2-[3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-1-ium-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethanamine

C31H42FN8O2+ — CID 163525846

IUPAC2-[2-[2-[4-[6-[2-[3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-1-ium-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethanamine
SMILES[H]/N=C(\C=CC1=NC=C(c2cccc(N3CCN(CCOCCOCCN)CC3)n2)[NH2+]1)N1CCCC1c1cccc(F)c1
InChIInChI=1S/C31H41FN8O2/c32-25-5-1-4-24(22-25)28-7-3-12-40(28)29(34)9-10-30-35-23-27(36-30)26-6-2-8-31(37-26)39-15-13-38(14-16-39)17-19-42-21-20-41-18-11-33/h1-2,4-6,8-10,22-23,28,34H,3,7,11-21,33H2,(H,35,36)/p+1/b10-9?,34-29+
InChIKeyDORIILXERIRASM-WJXYGEPBSA-O
MW577.73 g/mol
LogP1.98
Rot. Bonds13

About 2-[2-[2-[4-[6-[2-[3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-1-ium-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethanamine

2-[2-[2-[4-[6-[2-[3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-1-ium-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethanamine (PubChem CID 163525846) has the molecular formula C31H42FN8O2+ and a molecular weight of 577.73 g/mol. Its IUPAC name is 2-[2-[2-[4-[6-[2-[3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-1-ium-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethanamine.

Molecular Properties

Compound Name2-[2-[2-[4-[6-[2-[3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-1-ium-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethanamine
PubChem CID163525846
Molecular FormulaC31H42FN8O2+
Molecular Weight577.73 g/mol
Exact Mass577.34
IUPAC Name2-[2-[2-[4-[6-[2-[3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-1-ium-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethanamine
SMILES[H]/N=C(\C=CC1=NC=C(c2cccc(N3CCN(CCOCCOCCN)CC3)n2)[NH2+]1)N1CCCC1c1cccc(F)c1
InChIInChI=1S/C31H41FN8O2/c32-25-5-1-4-24(22-25)28-7-3-12-40(28)29(34)9-10-30-35-23-27(36-30)26-6-2-8-31(37-26)39-15-13-38(14-16-39)17-19-42-21-20-41-18-11-33/h1-2,4-6,8-10,22-23,28,34H,3,7,11-21,33H2,(H,35,36)/p+1/b10-9?,34-29+
InChIKeyDORIILXERIRASM-WJXYGEPBSA-O
XLogP1.98
TPSA119.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.73
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[2-[2-[4-[6-[2-[3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-1-ium-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethanamine with MolForge

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Related Compounds

(4aS,7aR)-4-(6-phenyl-2-pyridinyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile
CID 155521856
US11084821, Example 6
CID 142314568
N,6-dimethyl-2-[4-(2-phenylethyl)morpholin-3-yl]pyrimidin-4-amine
CID 110113776
2-[4-[2-(4-fluorophenyl)ethyl]morpholin-3-yl]-N,6-dimethylpyrimidin-4-amine
CID 110113790
6-(2,4-difluorophenyl)-N-(3-morpholin-4-ylpropyl)pyrazin-2-amine
CID 172436731
Cambridge id 6071716
CID 2884450
6-(2-fluorophenyl)-2-methyl-N-(3-morpholin-4-ylpropyl)pyrimidin-4-amine
CID 4327907
6-(4-fluorophenyl)-2-methyl-N-(3-morpholin-4-ylpropyl)pyrimidin-4-amine
CID 4691022
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4,6-dimethylpyrimidin-2-amine
CID 47021426
6-methyl-N-(4-morpholin-4-yloxolan-3-yl)-2-phenylpyrimidin-4-amine
CID 75594834
(3S)-N-[(2-morpholin-4-ylphenyl)methyl]-1-pyridin-2-ylpyrrolidin-3-amine
CID 97337768
5-(2-fluorophenyl)-N-(2-morpholin-4-ylethyl)pyridin-2-amine
CID 126469765

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-[6-[2-[3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-1-ium-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethanamine?
The IUPAC name of 2-[2-[2-[4-[6-[2-[3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-1-ium-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethanamine (CID 163525846) is 2-[2-[2-[4-[6-[2-[3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-1-ium-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethanamine.
What is the SMILES notation for 2-[2-[2-[4-[6-[2-[3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-1-ium-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethanamine?
The canonical SMILES for 2-[2-[2-[4-[6-[2-[3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-1-ium-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethanamine is [H]/N=C(\C=CC1=NC=C(c2cccc(N3CCN(CCOCCOCCN)CC3)n2)[NH2+]1)N1CCCC1c1cccc(F)c1.
What is the InChIKey of 2-[2-[2-[4-[6-[2-[3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-1-ium-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethanamine?
The InChIKey is DORIILXERIRASM-WJXYGEPBSA-O. The full InChI is InChI=1S/C31H41FN8O2/c32-25-5-1-4-24(22-25)28-7-3-12-40(28)29(34)9-10-30-35-23-27(36-30)26-6-2-8-31(37-26)39-15-13-38(14-16-39)17-19-42-21-20-41-18-11-33/h1-2,4-6,8-10,22-23,28,34H,3,7,11-21,33H2,(H,35,36)/p+1/b10-9?,34-29+.
What are the key properties of 2-[2-[2-[4-[6-[2-[3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-1-ium-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethanamine?
2-[2-[2-[4-[6-[2-[3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-1-ium-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethanamine has a molecular weight of 577.73 g/mol, XLogP of 1.98, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[4-[6-[2-[3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-1-ium-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethanamine is sourced from PubChem (CID 163525846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).