N-[1-[1-(3-chlorophenyl)piperidin-4-yl]ethenyl]-2-fluoro-6-[(1E)-3-methoxybuta-1,3-dienyl]aniline

C24H26ClFN2O — CID 89155021

IUPACN-[1-[1-(3-chlorophenyl)piperidin-4-yl]ethenyl]-2-fluoro-6-[(1E)-3-methoxybuta-1,3-dienyl]aniline
SMILESC=C(/C=C/c1cccc(F)c1NC(=C)C1CCN(c2cccc(Cl)c2)CC1)OC
InChIInChI=1S/C24H26ClFN2O/c1-17(29-3)10-11-20-6-4-9-23(26)24(20)27-18(2)19-12-14-28(15-13-19)22-8-5-7-21(25)16-22/h4-11,16,19,27H,1-2,12-15H2,3H3/b11-10+
InChIKeyCEGQMZRPXRHVST-ZHACJKMWSA-N
MW412.94 g/mol
LogP6.49
Rot. Bonds7

About N-[1-[1-(3-chlorophenyl)piperidin-4-yl]ethenyl]-2-fluoro-6-[(1E)-3-methoxybuta-1,3-dienyl]aniline

N-[1-[1-(3-chlorophenyl)piperidin-4-yl]ethenyl]-2-fluoro-6-[(1E)-3-methoxybuta-1,3-dienyl]aniline (PubChem CID 89155021) has the molecular formula C24H26ClFN2O and a molecular weight of 412.94 g/mol. Its IUPAC name is N-[1-[1-(3-chlorophenyl)piperidin-4-yl]ethenyl]-2-fluoro-6-[(1E)-3-methoxybuta-1,3-dienyl]aniline.

Molecular Properties

Compound NameN-[1-[1-(3-chlorophenyl)piperidin-4-yl]ethenyl]-2-fluoro-6-[(1E)-3-methoxybuta-1,3-dienyl]aniline
PubChem CID89155021
Molecular FormulaC24H26ClFN2O
Molecular Weight412.94 g/mol
Exact Mass412.17
IUPAC NameN-[1-[1-(3-chlorophenyl)piperidin-4-yl]ethenyl]-2-fluoro-6-[(1E)-3-methoxybuta-1,3-dienyl]aniline
SMILESC=C(/C=C/c1cccc(F)c1NC(=C)C1CCN(c2cccc(Cl)c2)CC1)OC
InChIInChI=1S/C24H26ClFN2O/c1-17(29-3)10-11-20-6-4-9-23(26)24(20)27-18(2)19-12-14-28(15-13-19)22-8-5-7-21(25)16-22/h4-11,16,19,27H,1-2,12-15H2,3H3/b11-10+
InChIKeyCEGQMZRPXRHVST-ZHACJKMWSA-N
XLogP6.49
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.94
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[2-fluoro-6-[(1E)-3-methoxybuta-1,3-dienyl]phenyl]-1-(3-methylphenyl)piperidine-4-carboxamide
CID 89155136
methyl (E)-3-[3-fluoro-2-[[1-(3-fluorophenyl)piperidine-4-carbonyl]amino]phenyl]prop-2-enoate
CID 59023342
methyl (3S)-1-(3-chlorophenyl)pyrrolidine-3-carboxylate
CID 124638264
1-(3-chlorophenyl)-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 17152909
N-(4-chloro-2,5-dimethoxyphenyl)-1-(3-chlorophenyl)piperidine-4-carboxamide
CID 17153018
N-tert-butyl-1-(3-chlorophenyl)piperidine-4-carboxamide
CID 17152865
methyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3752841
(2S)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,6-difluorophenyl)propanamide
CID 9442700
N-(5-chloro-2-methoxyphenyl)-1-phenylpiperidine-4-carboxamide
CID 17152311
1-(3-chlorophenyl)-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide
CID 17153034
methyl 3-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-enoate
CID 79889359
ethane;methyl 1-(3,4-difluorophenyl)piperidine-4-carboxylate
CID 144968521

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(3-chlorophenyl)piperidin-4-yl]ethenyl]-2-fluoro-6-[(1E)-3-methoxybuta-1,3-dienyl]aniline?
The IUPAC name of N-[1-[1-(3-chlorophenyl)piperidin-4-yl]ethenyl]-2-fluoro-6-[(1E)-3-methoxybuta-1,3-dienyl]aniline (CID 89155021) is N-[1-[1-(3-chlorophenyl)piperidin-4-yl]ethenyl]-2-fluoro-6-[(1E)-3-methoxybuta-1,3-dienyl]aniline.
What is the SMILES notation for N-[1-[1-(3-chlorophenyl)piperidin-4-yl]ethenyl]-2-fluoro-6-[(1E)-3-methoxybuta-1,3-dienyl]aniline?
The canonical SMILES for N-[1-[1-(3-chlorophenyl)piperidin-4-yl]ethenyl]-2-fluoro-6-[(1E)-3-methoxybuta-1,3-dienyl]aniline is C=C(/C=C/c1cccc(F)c1NC(=C)C1CCN(c2cccc(Cl)c2)CC1)OC.
What is the InChIKey of N-[1-[1-(3-chlorophenyl)piperidin-4-yl]ethenyl]-2-fluoro-6-[(1E)-3-methoxybuta-1,3-dienyl]aniline?
The InChIKey is CEGQMZRPXRHVST-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H26ClFN2O/c1-17(29-3)10-11-20-6-4-9-23(26)24(20)27-18(2)19-12-14-28(15-13-19)22-8-5-7-21(25)16-22/h4-11,16,19,27H,1-2,12-15H2,3H3/b11-10+.
What are the key properties of N-[1-[1-(3-chlorophenyl)piperidin-4-yl]ethenyl]-2-fluoro-6-[(1E)-3-methoxybuta-1,3-dienyl]aniline?
N-[1-[1-(3-chlorophenyl)piperidin-4-yl]ethenyl]-2-fluoro-6-[(1E)-3-methoxybuta-1,3-dienyl]aniline has a molecular weight of 412.94 g/mol, XLogP of 6.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(3-chlorophenyl)piperidin-4-yl]ethenyl]-2-fluoro-6-[(1E)-3-methoxybuta-1,3-dienyl]aniline is sourced from PubChem (CID 89155021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).