4-[[4-[(E)-5-methyl-6-[[(E)-2-methylbut-1-enyl]amino]hex-5-enyl]piperazin-1-yl]-pyridin-2-ylmethyl]phenol

C28H40N4O — CID 142143994

IUPAC4-[[4-[(E)-5-methyl-6-[[(E)-2-methylbut-1-enyl]amino]hex-5-enyl]piperazin-1-yl]-pyridin-2-ylmethyl]phenol
SMILESCC/C(C)=C/N/C=C(\C)CCCCN1CCN(C(c2ccc(O)cc2)c2ccccn2)CC1
InChIInChI=1S/C28H40N4O/c1-4-23(2)21-29-22-24(3)9-6-8-16-31-17-19-32(20-18-31)28(27-10-5-7-15-30-27)25-11-13-26(33)14-12-25/h5,7,10-15,21-22,28-29,33H,4,6,8-9,16-20H2,1-3H3/b23-21+,24-22+
InChIKeyKAKMOKBEDBBNPJ-MBALSZOMSA-N
MW448.66 g/mol
LogP5.47
Rot. Bonds11

About 4-[[4-[(E)-5-methyl-6-[[(E)-2-methylbut-1-enyl]amino]hex-5-enyl]piperazin-1-yl]-pyridin-2-ylmethyl]phenol

4-[[4-[(E)-5-methyl-6-[[(E)-2-methylbut-1-enyl]amino]hex-5-enyl]piperazin-1-yl]-pyridin-2-ylmethyl]phenol (PubChem CID 142143994) has the molecular formula C28H40N4O and a molecular weight of 448.66 g/mol. Its IUPAC name is 4-[[4-[(E)-5-methyl-6-[[(E)-2-methylbut-1-enyl]amino]hex-5-enyl]piperazin-1-yl]-pyridin-2-ylmethyl]phenol.

Molecular Properties

Compound Name4-[[4-[(E)-5-methyl-6-[[(E)-2-methylbut-1-enyl]amino]hex-5-enyl]piperazin-1-yl]-pyridin-2-ylmethyl]phenol
PubChem CID142143994
Molecular FormulaC28H40N4O
Molecular Weight448.66 g/mol
Exact Mass448.32
IUPAC Name4-[[4-[(E)-5-methyl-6-[[(E)-2-methylbut-1-enyl]amino]hex-5-enyl]piperazin-1-yl]-pyridin-2-ylmethyl]phenol
SMILESCC/C(C)=C/N/C=C(\C)CCCCN1CCN(C(c2ccc(O)cc2)c2ccccn2)CC1
InChIInChI=1S/C28H40N4O/c1-4-23(2)21-29-22-24(3)9-6-8-16-31-17-19-32(20-18-31)28(27-10-5-7-15-30-27)25-11-13-26(33)14-12-25/h5,7,10-15,21-22,28-29,33H,4,6,8-9,16-20H2,1-3H3/b23-21+,24-22+
InChIKeyKAKMOKBEDBBNPJ-MBALSZOMSA-N
XLogP5.47
TPSA51.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.66
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-chlorophenyl)-pyridin-2-ylmethyl]-4-ethylpiperazine;propane
CID 142144009
2-[4-[phenyl(pyridin-2-yl)methyl]piperazin-1-yl]ethanamine
CID 19370276
1-[(4-chlorophenyl)-pyridin-2-ylmethyl]-4-[3-(1H-imidazol-5-yl)propyl]piperazine
CID 10294153
3-[4-(1-pyridin-2-ylethyl)piperazin-1-yl]propanoic acid
CID 65055236
1-benzhydryl-4-[4-(pyridin-2-ylmethoxy)butyl]piperazine
CID 139685668
1-benzhydryl-4-octylpiperazine
CID 12006583
1-benzhydryl-4-butylpiperazine
CID 13416419
bis(hexadecanoic acid);4-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenol
CID 21125852
2,6-ditert-butyl-4-[(4-methylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol
CID 155563652
N-[3-[(R)-(4-ethylpiperazin-1-yl)-pyridin-2-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 1034332
N-[3-[4-[phenyl(pyridin-2-yl)methyl]piperazin-1-yl]propyl]-2-pyridin-3-yl-1,3-thiazolidine-4-carboxamide
CID 67805594
6-(4-benzhydrylpiperazin-1-yl)-N-hydroxyhexanamide;formamide
CID 145193842

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(E)-5-methyl-6-[[(E)-2-methylbut-1-enyl]amino]hex-5-enyl]piperazin-1-yl]-pyridin-2-ylmethyl]phenol?
The IUPAC name of 4-[[4-[(E)-5-methyl-6-[[(E)-2-methylbut-1-enyl]amino]hex-5-enyl]piperazin-1-yl]-pyridin-2-ylmethyl]phenol (CID 142143994) is 4-[[4-[(E)-5-methyl-6-[[(E)-2-methylbut-1-enyl]amino]hex-5-enyl]piperazin-1-yl]-pyridin-2-ylmethyl]phenol.
What is the SMILES notation for 4-[[4-[(E)-5-methyl-6-[[(E)-2-methylbut-1-enyl]amino]hex-5-enyl]piperazin-1-yl]-pyridin-2-ylmethyl]phenol?
The canonical SMILES for 4-[[4-[(E)-5-methyl-6-[[(E)-2-methylbut-1-enyl]amino]hex-5-enyl]piperazin-1-yl]-pyridin-2-ylmethyl]phenol is CC/C(C)=C/N/C=C(\C)CCCCN1CCN(C(c2ccc(O)cc2)c2ccccn2)CC1.
What is the InChIKey of 4-[[4-[(E)-5-methyl-6-[[(E)-2-methylbut-1-enyl]amino]hex-5-enyl]piperazin-1-yl]-pyridin-2-ylmethyl]phenol?
The InChIKey is KAKMOKBEDBBNPJ-MBALSZOMSA-N. The full InChI is InChI=1S/C28H40N4O/c1-4-23(2)21-29-22-24(3)9-6-8-16-31-17-19-32(20-18-31)28(27-10-5-7-15-30-27)25-11-13-26(33)14-12-25/h5,7,10-15,21-22,28-29,33H,4,6,8-9,16-20H2,1-3H3/b23-21+,24-22+.
What are the key properties of 4-[[4-[(E)-5-methyl-6-[[(E)-2-methylbut-1-enyl]amino]hex-5-enyl]piperazin-1-yl]-pyridin-2-ylmethyl]phenol?
4-[[4-[(E)-5-methyl-6-[[(E)-2-methylbut-1-enyl]amino]hex-5-enyl]piperazin-1-yl]-pyridin-2-ylmethyl]phenol has a molecular weight of 448.66 g/mol, XLogP of 5.47, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(E)-5-methyl-6-[[(E)-2-methylbut-1-enyl]amino]hex-5-enyl]piperazin-1-yl]-pyridin-2-ylmethyl]phenol is sourced from PubChem (CID 142143994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).