N-[(2E)-2-ethenylpenta-2,4-dienyl]-N-methyl-1-[3-methyl-4-[2-(oxan-2-ylmethylimino)ethanehydrazonoyl]phenyl]piperidin-3-amine

C28H41N5O — CID 164857701

IUPACN-[(2E)-2-ethenylpenta-2,4-dienyl]-N-methyl-1-[3-methyl-4-[2-(oxan-2-ylmethylimino)ethanehydrazonoyl]phenyl]piperidin-3-amine
SMILESC=C/C=C(\C=C)CN(C)C1CCCN(c2ccc(C(/C=N/CC3CCCCO3)=N/N)c(C)c2)C1
InChIInChI=1S/C28H41N5O/c1-5-10-23(6-2)20-32(4)25-11-9-15-33(21-25)24-13-14-27(22(3)17-24)28(31-29)19-30-18-26-12-7-8-16-34-26/h5-6,10,13-14,17,19,25-26H,1-2,7-9,11-12,15-16,18,20-21,29H2,3-4H3/b23-10+,30-19+,31-28+
InChIKeyDSCXOPBRGVUCBH-LRNRKNFJSA-N
MW463.67 g/mol
LogP4.50
Rot. Bonds10

About N-[(2E)-2-ethenylpenta-2,4-dienyl]-N-methyl-1-[3-methyl-4-[2-(oxan-2-ylmethylimino)ethanehydrazonoyl]phenyl]piperidin-3-amine

N-[(2E)-2-ethenylpenta-2,4-dienyl]-N-methyl-1-[3-methyl-4-[2-(oxan-2-ylmethylimino)ethanehydrazonoyl]phenyl]piperidin-3-amine (PubChem CID 164857701) has the molecular formula C28H41N5O and a molecular weight of 463.67 g/mol. Its IUPAC name is N-[(2E)-2-ethenylpenta-2,4-dienyl]-N-methyl-1-[3-methyl-4-[2-(oxan-2-ylmethylimino)ethanehydrazonoyl]phenyl]piperidin-3-amine.

Molecular Properties

Compound NameN-[(2E)-2-ethenylpenta-2,4-dienyl]-N-methyl-1-[3-methyl-4-[2-(oxan-2-ylmethylimino)ethanehydrazonoyl]phenyl]piperidin-3-amine
PubChem CID164857701
Molecular FormulaC28H41N5O
Molecular Weight463.67 g/mol
Exact Mass463.33
IUPAC NameN-[(2E)-2-ethenylpenta-2,4-dienyl]-N-methyl-1-[3-methyl-4-[2-(oxan-2-ylmethylimino)ethanehydrazonoyl]phenyl]piperidin-3-amine
SMILESC=C/C=C(\C=C)CN(C)C1CCCN(c2ccc(C(/C=N/CC3CCCCO3)=N/N)c(C)c2)C1
InChIInChI=1S/C28H41N5O/c1-5-10-23(6-2)20-32(4)25-11-9-15-33(21-25)24-13-14-27(22(3)17-24)28(31-29)19-30-18-26-12-7-8-16-34-26/h5-6,10,13-14,17,19,25-26H,1-2,7-9,11-12,15-16,18,20-21,29H2,3-4H3/b23-10+,30-19+,31-28+
InChIKeyDSCXOPBRGVUCBH-LRNRKNFJSA-N
XLogP4.50
TPSA66.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.67
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[3-methyl-1-[3-methyl-4-[2-(oxan-2-ylmethylimino)ethanehydrazonoyl]phenyl]azetidin-3-yl]methanamine
CID 164857824
(2Z)-2-[4-(6-benzyl-2,6-diazaspiro[3.3]heptan-2-yl)-2-methylphenyl]-2-hydrazinylidene-N-(oxan-2-ylmethyl)ethanimine
CID 164856837
(2Z)-2-[4-(3,3-dimethylazetidin-1-yl)-2-ethylphenyl]-2-hydrazinylidene-N-(oxan-2-ylmethyl)ethanimine
CID 164857513
(2Z)-2-[4-(7-benzyl-2,7-diazaspiro[3.4]octan-2-yl)-2-methylphenyl]-2-hydrazinylidene-N-(oxan-2-ylmethyl)ethanimine
CID 164857739
3-methyl-4-[2-(oxan-2-ylmethylimino)ethanehydrazonoyl]-N-(3-piperidin-1-ylpropyl)aniline
CID 164857580
(2Z)-2-[4-(3,3-dimethylazetidin-1-yl)-2-propan-2-yloxyphenyl]-2-hydrazinylidene-N-(oxan-2-ylmethyl)ethanimine
CID 164857834
(Z)-N-ethyl-1-[4-[4-methyl-3-[2-(oxan-2-ylmethylimino)ethanehydrazonoyl]phenyl]piperazin-1-yl]pent-3-en-2-imine
CID 164858260
(2Z)-2-[4-(2-cyclopropylethynyl)-2-(3,3-dimethylazetidin-1-yl)phenyl]-2-hydrazinylidene-N-(oxan-2-ylmethyl)ethanimine
CID 164857594
(Z)-2-[4-(2-cyclopropylethynyl)-2-methylphenyl]-3-(oxan-2-ylmethylimino)prop-1-en-1-amine
CID 164858078
(2E)-2-[6-(2-cyclopropylethynyl)-4-methylpyridazin-3-yl]-2-hydrazinylidene-N-(oxan-2-ylmethyl)ethanimine
CID 164858110
(2Z)-2-[4-(2-cyclopropylethynyl)-2-methylphenyl]-2-hydrazinylidene-N-[(1-methylpiperidin-2-yl)methyl]ethanimine
CID 164856823
(2Z)-2-[4-(2-cyclopropylethynyl)-2-methylphenyl]-N-[(5,5-dimethyloxolan-2-yl)methyl]-2-hydrazinylideneethanimine
CID 164856690

Frequently Asked Questions

What is the IUPAC name of N-[(2E)-2-ethenylpenta-2,4-dienyl]-N-methyl-1-[3-methyl-4-[2-(oxan-2-ylmethylimino)ethanehydrazonoyl]phenyl]piperidin-3-amine?
The IUPAC name of N-[(2E)-2-ethenylpenta-2,4-dienyl]-N-methyl-1-[3-methyl-4-[2-(oxan-2-ylmethylimino)ethanehydrazonoyl]phenyl]piperidin-3-amine (CID 164857701) is N-[(2E)-2-ethenylpenta-2,4-dienyl]-N-methyl-1-[3-methyl-4-[2-(oxan-2-ylmethylimino)ethanehydrazonoyl]phenyl]piperidin-3-amine.
What is the SMILES notation for N-[(2E)-2-ethenylpenta-2,4-dienyl]-N-methyl-1-[3-methyl-4-[2-(oxan-2-ylmethylimino)ethanehydrazonoyl]phenyl]piperidin-3-amine?
The canonical SMILES for N-[(2E)-2-ethenylpenta-2,4-dienyl]-N-methyl-1-[3-methyl-4-[2-(oxan-2-ylmethylimino)ethanehydrazonoyl]phenyl]piperidin-3-amine is C=C/C=C(\C=C)CN(C)C1CCCN(c2ccc(C(/C=N/CC3CCCCO3)=N/N)c(C)c2)C1.
What is the InChIKey of N-[(2E)-2-ethenylpenta-2,4-dienyl]-N-methyl-1-[3-methyl-4-[2-(oxan-2-ylmethylimino)ethanehydrazonoyl]phenyl]piperidin-3-amine?
The InChIKey is DSCXOPBRGVUCBH-LRNRKNFJSA-N. The full InChI is InChI=1S/C28H41N5O/c1-5-10-23(6-2)20-32(4)25-11-9-15-33(21-25)24-13-14-27(22(3)17-24)28(31-29)19-30-18-26-12-7-8-16-34-26/h5-6,10,13-14,17,19,25-26H,1-2,7-9,11-12,15-16,18,20-21,29H2,3-4H3/b23-10+,30-19+,31-28+.
What are the key properties of N-[(2E)-2-ethenylpenta-2,4-dienyl]-N-methyl-1-[3-methyl-4-[2-(oxan-2-ylmethylimino)ethanehydrazonoyl]phenyl]piperidin-3-amine?
N-[(2E)-2-ethenylpenta-2,4-dienyl]-N-methyl-1-[3-methyl-4-[2-(oxan-2-ylmethylimino)ethanehydrazonoyl]phenyl]piperidin-3-amine has a molecular weight of 463.67 g/mol, XLogP of 4.50, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E)-2-ethenylpenta-2,4-dienyl]-N-methyl-1-[3-methyl-4-[2-(oxan-2-ylmethylimino)ethanehydrazonoyl]phenyl]piperidin-3-amine is sourced from PubChem (CID 164857701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).