2-N-ethenyl-5-N-[[2-ethenyl-5-[1-[(3-fluoro-5-methylphenyl)methyl]piperidin-4-yl]phenyl]methyl]-5-N-methylhex-1-ene-2,5-diamine

C31H42FN3 — CID 167257666

IUPAC2-N-ethenyl-5-N-[[2-ethenyl-5-[1-[(3-fluoro-5-methylphenyl)methyl]piperidin-4-yl]phenyl]methyl]-5-N-methylhex-1-ene-2,5-diamine
SMILESC=CNC(=C)CCC(C)N(C)Cc1cc(C2CCN(Cc3cc(C)cc(F)c3)CC2)ccc1C=C
InChIInChI=1S/C31H42FN3/c1-7-27-11-12-29(20-30(27)22-34(6)25(5)10-9-24(4)33-8-2)28-13-15-35(16-14-28)21-26-17-23(3)18-31(32)19-26/h7-8,11-12,17-20,25,28,33H,1-2,4,9-10,13-16,21-22H2,3,5-6H3
InChIKeyWUSZHWHXYGPXAE-UHFFFAOYSA-N
MW475.70 g/mol
LogP7.00
Rot. Bonds12

About 2-N-ethenyl-5-N-[[2-ethenyl-5-[1-[(3-fluoro-5-methylphenyl)methyl]piperidin-4-yl]phenyl]methyl]-5-N-methylhex-1-ene-2,5-diamine

2-N-ethenyl-5-N-[[2-ethenyl-5-[1-[(3-fluoro-5-methylphenyl)methyl]piperidin-4-yl]phenyl]methyl]-5-N-methylhex-1-ene-2,5-diamine (PubChem CID 167257666) has the molecular formula C31H42FN3 and a molecular weight of 475.70 g/mol. Its IUPAC name is 2-N-ethenyl-5-N-[[2-ethenyl-5-[1-[(3-fluoro-5-methylphenyl)methyl]piperidin-4-yl]phenyl]methyl]-5-N-methylhex-1-ene-2,5-diamine.

Molecular Properties

Compound Name2-N-ethenyl-5-N-[[2-ethenyl-5-[1-[(3-fluoro-5-methylphenyl)methyl]piperidin-4-yl]phenyl]methyl]-5-N-methylhex-1-ene-2,5-diamine
PubChem CID167257666
Molecular FormulaC31H42FN3
Molecular Weight475.70 g/mol
Exact Mass475.34
IUPAC Name2-N-ethenyl-5-N-[[2-ethenyl-5-[1-[(3-fluoro-5-methylphenyl)methyl]piperidin-4-yl]phenyl]methyl]-5-N-methylhex-1-ene-2,5-diamine
SMILESC=CNC(=C)CCC(C)N(C)Cc1cc(C2CCN(Cc3cc(C)cc(F)c3)CC2)ccc1C=C
InChIInChI=1S/C31H42FN3/c1-7-27-11-12-29(20-30(27)22-34(6)25(5)10-9-24(4)33-8-2)28-13-15-35(16-14-28)21-26-17-23(3)18-31(32)19-26/h7-8,11-12,17-20,25,28,33H,1-2,4,9-10,13-16,21-22H2,3,5-6H3
InChIKeyWUSZHWHXYGPXAE-UHFFFAOYSA-N
XLogP7.00
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.70
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-N-ethenyl-5-N-[[2-ethenyl-5-[1-[(3-fluoro-5-methylphenyl)methyl]piperidin-4-yl]phenyl]methyl]-5-N-methylhex-1-ene-2,5-diamine with MolForge

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Related Compounds

5-[[4-[4-ethenyl-3-[[methyl(6-oxohex-1-en-3-yl)amino]methyl]phenyl]piperidin-1-yl]methyl]-2-fluorobenzonitrile
CID 167257706
1-benzyl-4-(4-ethenyl-3-ethylphenyl)piperidine
CID 167257719
2-[[2-ethenyl-5-[1-[[2-(2-iminoethyl)-1,2-dihydropyridin-3-yl]methyl]piperidin-4-yl]phenyl]methyl-methylamino]-N-methylhex-5-enamide
CID 167257499
1-[(3,5-difluorophenyl)methyl]-4-propan-2-ylpiperidine
CID 162490790
1-[(3-fluoro-5-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4022885
1-[1-[(3-bromo-5-fluorophenyl)methyl]piperidin-4-yl]ethanol
CID 103728236
2,6-difluoro-4-[(4-propan-2-ylpiperidin-1-yl)methyl]phenol
CID 103887255
N,2-dimethyl-N-[3-[1-[[4-(N-phenylanilino)phenyl]methyl]piperidin-4-yl]phenyl]propanamide
CID 20723045
N-[1-[4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]phenyl]ethyl]methanesulfonamide
CID 123168932
3-[2-[5-[1-[(4-cyclobutylphenyl)methyl]piperidin-4-yl]-2-prop-1-en-2-ylphenyl]ethyl]-2,2-dimethyl-6-methylidenepiperidine
CID 167257469
3-N-[[5-[2-[1-[(1-benzylpiperidin-4-yl)methyl]piperidin-2-yl]ethyl]-2-ethenylphenyl]methyl]-2-N,3-N-dimethylhepta-1,6-diene-2,3-diamine
CID 174197192
3-chloro-1-[(3,5-difluorophenyl)methyl]-4-methylpiperidine
CID 102960013

Frequently Asked Questions

What is the IUPAC name of 2-N-ethenyl-5-N-[[2-ethenyl-5-[1-[(3-fluoro-5-methylphenyl)methyl]piperidin-4-yl]phenyl]methyl]-5-N-methylhex-1-ene-2,5-diamine?
The IUPAC name of 2-N-ethenyl-5-N-[[2-ethenyl-5-[1-[(3-fluoro-5-methylphenyl)methyl]piperidin-4-yl]phenyl]methyl]-5-N-methylhex-1-ene-2,5-diamine (CID 167257666) is 2-N-ethenyl-5-N-[[2-ethenyl-5-[1-[(3-fluoro-5-methylphenyl)methyl]piperidin-4-yl]phenyl]methyl]-5-N-methylhex-1-ene-2,5-diamine.
What is the SMILES notation for 2-N-ethenyl-5-N-[[2-ethenyl-5-[1-[(3-fluoro-5-methylphenyl)methyl]piperidin-4-yl]phenyl]methyl]-5-N-methylhex-1-ene-2,5-diamine?
The canonical SMILES for 2-N-ethenyl-5-N-[[2-ethenyl-5-[1-[(3-fluoro-5-methylphenyl)methyl]piperidin-4-yl]phenyl]methyl]-5-N-methylhex-1-ene-2,5-diamine is C=CNC(=C)CCC(C)N(C)Cc1cc(C2CCN(Cc3cc(C)cc(F)c3)CC2)ccc1C=C.
What is the InChIKey of 2-N-ethenyl-5-N-[[2-ethenyl-5-[1-[(3-fluoro-5-methylphenyl)methyl]piperidin-4-yl]phenyl]methyl]-5-N-methylhex-1-ene-2,5-diamine?
The InChIKey is WUSZHWHXYGPXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42FN3/c1-7-27-11-12-29(20-30(27)22-34(6)25(5)10-9-24(4)33-8-2)28-13-15-35(16-14-28)21-26-17-23(3)18-31(32)19-26/h7-8,11-12,17-20,25,28,33H,1-2,4,9-10,13-16,21-22H2,3,5-6H3.
What are the key properties of 2-N-ethenyl-5-N-[[2-ethenyl-5-[1-[(3-fluoro-5-methylphenyl)methyl]piperidin-4-yl]phenyl]methyl]-5-N-methylhex-1-ene-2,5-diamine?
2-N-ethenyl-5-N-[[2-ethenyl-5-[1-[(3-fluoro-5-methylphenyl)methyl]piperidin-4-yl]phenyl]methyl]-5-N-methylhex-1-ene-2,5-diamine has a molecular weight of 475.70 g/mol, XLogP of 7.00, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-ethenyl-5-N-[[2-ethenyl-5-[1-[(3-fluoro-5-methylphenyl)methyl]piperidin-4-yl]phenyl]methyl]-5-N-methylhex-1-ene-2,5-diamine is sourced from PubChem (CID 167257666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).