N-ethylidene-N'-[(E)-1-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-ylidene]amino]prop-1-en-2-yl]methanimidamide

C14H23N5O — CID 166944001

IUPACN-ethylidene-N'-[(E)-1-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-ylidene]amino]prop-1-en-2-yl]methanimidamide
SMILESC/C=N/C=N/C(C)=C/N=C(\C)C(=O)N1CCN(C)CC1
InChIInChI=1S/C14H23N5O/c1-5-15-11-17-12(2)10-16-13(3)14(20)19-8-6-18(4)7-9-19/h5,10-11H,6-9H2,1-4H3/b12-10+,15-5+,16-13+,17-11+
InChIKeyBXOQHJIFRYVBMP-LAGRTYNISA-N
MW277.37 g/mol
LogP1.20
Rot. Bonds4

About N-ethylidene-N'-[(E)-1-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-ylidene]amino]prop-1-en-2-yl]methanimidamide

N-ethylidene-N'-[(E)-1-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-ylidene]amino]prop-1-en-2-yl]methanimidamide (PubChem CID 166944001) has the molecular formula C14H23N5O and a molecular weight of 277.37 g/mol. Its IUPAC name is N-ethylidene-N'-[(E)-1-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-ylidene]amino]prop-1-en-2-yl]methanimidamide.

Molecular Properties

Compound NameN-ethylidene-N'-[(E)-1-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-ylidene]amino]prop-1-en-2-yl]methanimidamide
PubChem CID166944001
Molecular FormulaC14H23N5O
Molecular Weight277.37 g/mol
Exact Mass277.19
IUPAC NameN-ethylidene-N'-[(E)-1-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-ylidene]amino]prop-1-en-2-yl]methanimidamide
SMILESC/C=N/C=N/C(C)=C/N=C(\C)C(=O)N1CCN(C)CC1
InChIInChI=1S/C14H23N5O/c1-5-15-11-17-12(2)10-16-13(3)14(20)19-8-6-18(4)7-9-19/h5,10-11H,6-9H2,1-4H3/b12-10+,15-5+,16-13+,17-11+
InChIKeyBXOQHJIFRYVBMP-LAGRTYNISA-N
XLogP1.20
TPSA60.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]piperazine-1-carbaldehyde
CID 108517141
1-(4-methylpiperazin-1-yl)ethanone
CID 550758
N-methylmethanamine;1-(4-methylpiperazin-1-yl)ethanone
CID 160870034
formaldehyde;methane;1-(4-methylpiperazin-1-yl)ethanone
CID 143691065
(Z)-2-(4-methylpiperazine-1-carbonyl)-3-(4-methylpiperazin-1-yl)prop-2-enenitrile
CID 108861889
acetaldehyde;1-pyrrolidin-1-ylethanone
CID 144643682
ethane;1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 142979179
azocan-1-yl-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 117068106
(Z)-N-[(1Z,3Z)-3-methyl-1-(4-methylpiperazin-1-yl)penta-1,3-dienyl]ethanimine
CID 156819648
(Z)-2-(4-methylpiperazine-1-carbonyl)-3-piperidin-1-ylprop-2-enenitrile
CID 108861890
1-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]ethanone
CID 168881895
ethane;1-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]ethanone
CID 178104636

Frequently Asked Questions

What is the IUPAC name of N-ethylidene-N'-[(E)-1-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-ylidene]amino]prop-1-en-2-yl]methanimidamide?
The IUPAC name of N-ethylidene-N'-[(E)-1-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-ylidene]amino]prop-1-en-2-yl]methanimidamide (CID 166944001) is N-ethylidene-N'-[(E)-1-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-ylidene]amino]prop-1-en-2-yl]methanimidamide.
What is the SMILES notation for N-ethylidene-N'-[(E)-1-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-ylidene]amino]prop-1-en-2-yl]methanimidamide?
The canonical SMILES for N-ethylidene-N'-[(E)-1-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-ylidene]amino]prop-1-en-2-yl]methanimidamide is C/C=N/C=N/C(C)=C/N=C(\C)C(=O)N1CCN(C)CC1.
What is the InChIKey of N-ethylidene-N'-[(E)-1-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-ylidene]amino]prop-1-en-2-yl]methanimidamide?
The InChIKey is BXOQHJIFRYVBMP-LAGRTYNISA-N. The full InChI is InChI=1S/C14H23N5O/c1-5-15-11-17-12(2)10-16-13(3)14(20)19-8-6-18(4)7-9-19/h5,10-11H,6-9H2,1-4H3/b12-10+,15-5+,16-13+,17-11+.
What are the key properties of N-ethylidene-N'-[(E)-1-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-ylidene]amino]prop-1-en-2-yl]methanimidamide?
N-ethylidene-N'-[(E)-1-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-ylidene]amino]prop-1-en-2-yl]methanimidamide has a molecular weight of 277.37 g/mol, XLogP of 1.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethylidene-N'-[(E)-1-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-ylidene]amino]prop-1-en-2-yl]methanimidamide is sourced from PubChem (CID 166944001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).