4-(azetidin-3-yl)-1-methylpiperazine-2-carbaldehyde

C9H17N3O — CID 174732061

IUPAC4-(azetidin-3-yl)-1-methylpiperazine-2-carbaldehyde
SMILESCN1CCN(C2CNC2)CC1C=O
InChIInChI=1S/C9H17N3O/c1-11-2-3-12(6-9(11)7-13)8-4-10-5-8/h7-10H,2-6H2,1H3
InChIKeyDTRIMSPCXBOHAS-UHFFFAOYSA-N
MW183.25 g/mol
LogP-1.23
Rot. Bonds2

About 4-(azetidin-3-yl)-1-methylpiperazine-2-carbaldehyde

4-(azetidin-3-yl)-1-methylpiperazine-2-carbaldehyde (PubChem CID 174732061) has the molecular formula C9H17N3O and a molecular weight of 183.25 g/mol. Its IUPAC name is 4-(azetidin-3-yl)-1-methylpiperazine-2-carbaldehyde.

Molecular Properties

Compound Name4-(azetidin-3-yl)-1-methylpiperazine-2-carbaldehyde
PubChem CID174732061
Molecular FormulaC9H17N3O
Molecular Weight183.25 g/mol
Exact Mass183.14
IUPAC Name4-(azetidin-3-yl)-1-methylpiperazine-2-carbaldehyde
SMILESCN1CCN(C2CNC2)CC1C=O
InChIInChI=1S/C9H17N3O/c1-11-2-3-12(6-9(11)7-13)8-4-10-5-8/h7-10H,2-6H2,1H3
InChIKeyDTRIMSPCXBOHAS-UHFFFAOYSA-N
XLogP-1.23
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 5-1.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methylpiperazine-2-carbaldehyde;hydrochloride
CID 172770261
1-(azetidin-3-yl)-4-methylpiperazine
CID 20659800
1-(azetidin-3-yl)-3-(methoxymethyl)pyrrolidine
CID 64599135
1-(azetidin-3-yl)-4-(2,2-dimethoxyethyl)piperazine
CID 81093537
4-(azetidin-3-yl)-2-methyl-1,4-thiazinane 1-oxide
CID 130725335
1-[4-(azetidin-3-yl)piperazin-1-yl]decan-1-one
CID 66203874
2-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine;dihydrochloride
CID 155822363
1-(azetidin-3-yl)pyrrolidin-3-ol
CID 55278856
1-(azetidin-3-yl)-3-(3-methylbutyl)pyrrolidine
CID 122661427
1-(azetidin-3-yl)-3-ethylpiperidin-4-amine;hydrochloride
CID 130667934
(1S,5R)-3-(azetidin-3-yl)-6-(methoxymethyl)-3-azabicyclo[3.1.0]hexane
CID 130654042
1-(azetidin-3-yl)-4-(2-cyclopropylethyl)piperazine
CID 66203927

Frequently Asked Questions

What is the IUPAC name of 4-(azetidin-3-yl)-1-methylpiperazine-2-carbaldehyde?
The IUPAC name of 4-(azetidin-3-yl)-1-methylpiperazine-2-carbaldehyde (CID 174732061) is 4-(azetidin-3-yl)-1-methylpiperazine-2-carbaldehyde.
What is the SMILES notation for 4-(azetidin-3-yl)-1-methylpiperazine-2-carbaldehyde?
The canonical SMILES for 4-(azetidin-3-yl)-1-methylpiperazine-2-carbaldehyde is CN1CCN(C2CNC2)CC1C=O.
What is the InChIKey of 4-(azetidin-3-yl)-1-methylpiperazine-2-carbaldehyde?
The InChIKey is DTRIMSPCXBOHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O/c1-11-2-3-12(6-9(11)7-13)8-4-10-5-8/h7-10H,2-6H2,1H3.
What are the key properties of 4-(azetidin-3-yl)-1-methylpiperazine-2-carbaldehyde?
4-(azetidin-3-yl)-1-methylpiperazine-2-carbaldehyde has a molecular weight of 183.25 g/mol, XLogP of -1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidin-3-yl)-1-methylpiperazine-2-carbaldehyde is sourced from PubChem (CID 174732061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).