3-methyl-4-[2-(oxan-2-ylmethylimino)ethanehydrazonoyl]-N-(3-piperidin-1-ylpropyl)aniline

C23H37N5O — CID 164857580

IUPAC3-methyl-4-[2-(oxan-2-ylmethylimino)ethanehydrazonoyl]-N-(3-piperidin-1-ylpropyl)aniline
SMILESCc1cc(NCCCN2CCCCC2)ccc1C(/C=N/CC1CCCCO1)=N/N
InChIInChI=1S/C23H37N5O/c1-19-16-20(26-11-7-14-28-12-4-2-5-13-28)9-10-22(19)23(27-24)18-25-17-21-8-3-6-15-29-21/h9-10,16,18,21,26H,2-8,11-15,17,24H2,1H3/b25-18+,27-23+
InChIKeyCBEZQSAIBDSWJF-KNUHODRNSA-N
MW399.58 g/mol
LogP3.59
Rot. Bonds9

About 3-methyl-4-[2-(oxan-2-ylmethylimino)ethanehydrazonoyl]-N-(3-piperidin-1-ylpropyl)aniline

3-methyl-4-[2-(oxan-2-ylmethylimino)ethanehydrazonoyl]-N-(3-piperidin-1-ylpropyl)aniline (PubChem CID 164857580) has the molecular formula C23H37N5O and a molecular weight of 399.58 g/mol. Its IUPAC name is 3-methyl-4-[2-(oxan-2-ylmethylimino)ethanehydrazonoyl]-N-(3-piperidin-1-ylpropyl)aniline.

Molecular Properties

Compound Name3-methyl-4-[2-(oxan-2-ylmethylimino)ethanehydrazonoyl]-N-(3-piperidin-1-ylpropyl)aniline
PubChem CID164857580
Molecular FormulaC23H37N5O
Molecular Weight399.58 g/mol
Exact Mass399.30
IUPAC Name3-methyl-4-[2-(oxan-2-ylmethylimino)ethanehydrazonoyl]-N-(3-piperidin-1-ylpropyl)aniline
SMILESCc1cc(NCCCN2CCCCC2)ccc1C(/C=N/CC1CCCCO1)=N/N
InChIInChI=1S/C23H37N5O/c1-19-16-20(26-11-7-14-28-12-4-2-5-13-28)9-10-22(19)23(27-24)18-25-17-21-8-3-6-15-29-21/h9-10,16,18,21,26H,2-8,11-15,17,24H2,1H3/b25-18+,27-23+
InChIKeyCBEZQSAIBDSWJF-KNUHODRNSA-N
XLogP3.59
TPSA75.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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
(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-(6-benzyl-2,6-diazaspiro[3.3]heptan-2-yl)-2-methylphenyl]-2-hydrazinylidene-N-(oxan-2-ylmethyl)ethanimine
CID 164856837
(2Z)-2-[4-(7-benzyl-2,7-diazaspiro[3.4]octan-2-yl)-2-methylphenyl]-2-hydrazinylidene-N-(oxan-2-ylmethyl)ethanimine
CID 164857739
(2Z)-2-[4-(3,3-dimethylazetidin-1-yl)-2-ethylphenyl]-2-hydrazinylidene-N-(oxan-2-ylmethyl)ethanimine
CID 164857513
(2Z)-2-[4-(3,3-dimethylazetidin-1-yl)-2-propan-2-yloxyphenyl]-2-hydrazinylidene-N-(oxan-2-ylmethyl)ethanimine
CID 164857834
(2Z)-2-[4-(2-cyclopropylethynyl)-2-(3,3-dimethylazetidin-1-yl)phenyl]-2-hydrazinylidene-N-(oxan-2-ylmethyl)ethanimine
CID 164857594
2-methyl-4-(2-pyrrolidin-1-ylethylamino)benzoic acid
CID 81282265
2-methyl-4-[3-(2-methylpiperidin-1-yl)propylamino]benzoic acid
CID 81273437
(2Z)-2-[4-(2-cyclopropylethynyl)-2-methylphenyl]-2-hydrazinylidene-N-[(1-methylpiperidin-2-yl)methyl]ethanimine
CID 164856823
(2E)-2-[6-(2-cyclopropylethynyl)-4-methylpyridazin-3-yl]-2-hydrazinylidene-N-(oxan-2-ylmethyl)ethanimine
CID 164858110
(Z)-2-[4-(2-cyclopropylethynyl)-2-methylphenyl]-3-(oxan-2-ylmethylimino)prop-1-en-1-amine
CID 164858078

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-(oxan-2-ylmethylimino)ethanehydrazonoyl]-N-(3-piperidin-1-ylpropyl)aniline?
The IUPAC name of 3-methyl-4-[2-(oxan-2-ylmethylimino)ethanehydrazonoyl]-N-(3-piperidin-1-ylpropyl)aniline (CID 164857580) is 3-methyl-4-[2-(oxan-2-ylmethylimino)ethanehydrazonoyl]-N-(3-piperidin-1-ylpropyl)aniline.
What is the SMILES notation for 3-methyl-4-[2-(oxan-2-ylmethylimino)ethanehydrazonoyl]-N-(3-piperidin-1-ylpropyl)aniline?
The canonical SMILES for 3-methyl-4-[2-(oxan-2-ylmethylimino)ethanehydrazonoyl]-N-(3-piperidin-1-ylpropyl)aniline is Cc1cc(NCCCN2CCCCC2)ccc1C(/C=N/CC1CCCCO1)=N/N.
What is the InChIKey of 3-methyl-4-[2-(oxan-2-ylmethylimino)ethanehydrazonoyl]-N-(3-piperidin-1-ylpropyl)aniline?
The InChIKey is CBEZQSAIBDSWJF-KNUHODRNSA-N. The full InChI is InChI=1S/C23H37N5O/c1-19-16-20(26-11-7-14-28-12-4-2-5-13-28)9-10-22(19)23(27-24)18-25-17-21-8-3-6-15-29-21/h9-10,16,18,21,26H,2-8,11-15,17,24H2,1H3/b25-18+,27-23+.
What are the key properties of 3-methyl-4-[2-(oxan-2-ylmethylimino)ethanehydrazonoyl]-N-(3-piperidin-1-ylpropyl)aniline?
3-methyl-4-[2-(oxan-2-ylmethylimino)ethanehydrazonoyl]-N-(3-piperidin-1-ylpropyl)aniline has a molecular weight of 399.58 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[2-(oxan-2-ylmethylimino)ethanehydrazonoyl]-N-(3-piperidin-1-ylpropyl)aniline is sourced from PubChem (CID 164857580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).