[3-methyl-1-[3-methyl-4-[2-(oxan-2-ylmethylimino)ethanehydrazonoyl]phenyl]azetidin-3-yl]methanamine

C20H31N5O — CID 164857824

IUPAC[3-methyl-1-[3-methyl-4-[2-(oxan-2-ylmethylimino)ethanehydrazonoyl]phenyl]azetidin-3-yl]methanamine
SMILESCc1cc(N2CC(C)(CN)C2)ccc1C(/C=N/CC1CCCCO1)=N/N
InChIInChI=1S/C20H31N5O/c1-15-9-16(25-13-20(2,12-21)14-25)6-7-18(15)19(24-22)11-23-10-17-5-3-4-8-26-17/h6-7,9,11,17H,3-5,8,10,12-14,21-22H2,1-2H3/b23-11+,24-19+
InChIKeyPGYHVPINBIOIEW-DPUQVZPMSA-N
MW357.50 g/mol
LogP2.08
Rot. Bonds6

About [3-methyl-1-[3-methyl-4-[2-(oxan-2-ylmethylimino)ethanehydrazonoyl]phenyl]azetidin-3-yl]methanamine

[3-methyl-1-[3-methyl-4-[2-(oxan-2-ylmethylimino)ethanehydrazonoyl]phenyl]azetidin-3-yl]methanamine (PubChem CID 164857824) has the molecular formula C20H31N5O and a molecular weight of 357.50 g/mol. Its IUPAC name is [3-methyl-1-[3-methyl-4-[2-(oxan-2-ylmethylimino)ethanehydrazonoyl]phenyl]azetidin-3-yl]methanamine.

Molecular Properties

Compound Name[3-methyl-1-[3-methyl-4-[2-(oxan-2-ylmethylimino)ethanehydrazonoyl]phenyl]azetidin-3-yl]methanamine
PubChem CID164857824
Molecular FormulaC20H31N5O
Molecular Weight357.50 g/mol
Exact Mass357.25
IUPAC Name[3-methyl-1-[3-methyl-4-[2-(oxan-2-ylmethylimino)ethanehydrazonoyl]phenyl]azetidin-3-yl]methanamine
SMILESCc1cc(N2CC(C)(CN)C2)ccc1C(/C=N/CC1CCCCO1)=N/N
InChIInChI=1S/C20H31N5O/c1-15-9-16(25-13-20(2,12-21)14-25)6-7-18(15)19(24-22)11-23-10-17-5-3-4-8-26-17/h6-7,9,11,17H,3-5,8,10,12-14,21-22H2,1-2H3/b23-11+,24-19+
InChIKeyPGYHVPINBIOIEW-DPUQVZPMSA-N
XLogP2.08
TPSA89.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.08
H-Bond Donors ≤ 52
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'}

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Related Compounds

(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
(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
N-[(2E)-2-ethenylpenta-2,4-dienyl]-N-methyl-1-[3-methyl-4-[2-(oxan-2-ylmethylimino)ethanehydrazonoyl]phenyl]piperidin-3-amine
CID 164857701
3-methyl-4-[2-(oxan-2-ylmethylimino)ethanehydrazonoyl]-N-(3-piperidin-1-ylpropyl)aniline
CID 164857580
(Z)-N-ethyl-1-[4-[4-methyl-3-[2-(oxan-2-ylmethylimino)ethanehydrazonoyl]phenyl]piperazin-1-yl]pent-3-en-2-imine
CID 164858260
(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]-N-[(5,5-dimethyloxolan-2-yl)methyl]-2-hydrazinylideneethanimine
CID 164856690
(2E)-2-[5-[2-(3,3-difluorocyclobutyl)ethynyl]-3-methyl-2-pyridinyl]-2-hydrazinylidene-N-(oxan-2-ylmethyl)ethanimine
CID 164857981

Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-[3-methyl-4-[2-(oxan-2-ylmethylimino)ethanehydrazonoyl]phenyl]azetidin-3-yl]methanamine?
The IUPAC name of [3-methyl-1-[3-methyl-4-[2-(oxan-2-ylmethylimino)ethanehydrazonoyl]phenyl]azetidin-3-yl]methanamine (CID 164857824) is [3-methyl-1-[3-methyl-4-[2-(oxan-2-ylmethylimino)ethanehydrazonoyl]phenyl]azetidin-3-yl]methanamine.
What is the SMILES notation for [3-methyl-1-[3-methyl-4-[2-(oxan-2-ylmethylimino)ethanehydrazonoyl]phenyl]azetidin-3-yl]methanamine?
The canonical SMILES for [3-methyl-1-[3-methyl-4-[2-(oxan-2-ylmethylimino)ethanehydrazonoyl]phenyl]azetidin-3-yl]methanamine is Cc1cc(N2CC(C)(CN)C2)ccc1C(/C=N/CC1CCCCO1)=N/N.
What is the InChIKey of [3-methyl-1-[3-methyl-4-[2-(oxan-2-ylmethylimino)ethanehydrazonoyl]phenyl]azetidin-3-yl]methanamine?
The InChIKey is PGYHVPINBIOIEW-DPUQVZPMSA-N. The full InChI is InChI=1S/C20H31N5O/c1-15-9-16(25-13-20(2,12-21)14-25)6-7-18(15)19(24-22)11-23-10-17-5-3-4-8-26-17/h6-7,9,11,17H,3-5,8,10,12-14,21-22H2,1-2H3/b23-11+,24-19+.
What are the key properties of [3-methyl-1-[3-methyl-4-[2-(oxan-2-ylmethylimino)ethanehydrazonoyl]phenyl]azetidin-3-yl]methanamine?
[3-methyl-1-[3-methyl-4-[2-(oxan-2-ylmethylimino)ethanehydrazonoyl]phenyl]azetidin-3-yl]methanamine has a molecular weight of 357.50 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-[3-methyl-4-[2-(oxan-2-ylmethylimino)ethanehydrazonoyl]phenyl]azetidin-3-yl]methanamine is sourced from PubChem (CID 164857824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).