(2R)-4-[(Z)-3-imino-1-(methylideneamino)but-1-enyl]-2-methylpiperazine-1-carbaldehyde

C11H18N4O — CID 90453122

IUPAC(2R)-4-[(Z)-3-imino-1-(methylideneamino)but-1-enyl]-2-methylpiperazine-1-carbaldehyde
SMILES[H]/N=C(C)/C=C(\N=C)N1CCN(C=O)[C@H](C)C1
InChIInChI=1S/C11H18N4O/c1-9(12)6-11(13-3)14-4-5-15(8-16)10(2)7-14/h6,8,10,12H,3-5,7H2,1-2H3/b11-6+,12-9+/t10-/m1/s1
InChIKeyFDOHRDMXVTUPAK-QVZBLGBNSA-N
MW222.29 g/mol
LogP0.73
Rot. Bonds4

About (2R)-4-[(Z)-3-imino-1-(methylideneamino)but-1-enyl]-2-methylpiperazine-1-carbaldehyde

(2R)-4-[(Z)-3-imino-1-(methylideneamino)but-1-enyl]-2-methylpiperazine-1-carbaldehyde (PubChem CID 90453122) has the molecular formula C11H18N4O and a molecular weight of 222.29 g/mol. Its IUPAC name is (2R)-4-[(Z)-3-imino-1-(methylideneamino)but-1-enyl]-2-methylpiperazine-1-carbaldehyde.

Molecular Properties

Compound Name(2R)-4-[(Z)-3-imino-1-(methylideneamino)but-1-enyl]-2-methylpiperazine-1-carbaldehyde
PubChem CID90453122
Molecular FormulaC11H18N4O
Molecular Weight222.29 g/mol
Exact Mass222.15
IUPAC Name(2R)-4-[(Z)-3-imino-1-(methylideneamino)but-1-enyl]-2-methylpiperazine-1-carbaldehyde
SMILES[H]/N=C(C)/C=C(\N=C)N1CCN(C=O)[C@H](C)C1
InChIInChI=1S/C11H18N4O/c1-9(12)6-11(13-3)14-4-5-15(8-16)10(2)7-14/h6,8,10,12H,3-5,7H2,1-2H3/b11-6+,12-9+/t10-/m1/s1
InChIKeyFDOHRDMXVTUPAK-QVZBLGBNSA-N
XLogP0.73
TPSA59.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(Z)-3-imino-1-(methylideneamino)but-1-enyl]-2-methylpiperazine-1-carbaldehyde?
The IUPAC name of (2R)-4-[(Z)-3-imino-1-(methylideneamino)but-1-enyl]-2-methylpiperazine-1-carbaldehyde (CID 90453122) is (2R)-4-[(Z)-3-imino-1-(methylideneamino)but-1-enyl]-2-methylpiperazine-1-carbaldehyde.
What is the SMILES notation for (2R)-4-[(Z)-3-imino-1-(methylideneamino)but-1-enyl]-2-methylpiperazine-1-carbaldehyde?
The canonical SMILES for (2R)-4-[(Z)-3-imino-1-(methylideneamino)but-1-enyl]-2-methylpiperazine-1-carbaldehyde is [H]/N=C(C)/C=C(\N=C)N1CCN(C=O)[C@H](C)C1.
What is the InChIKey of (2R)-4-[(Z)-3-imino-1-(methylideneamino)but-1-enyl]-2-methylpiperazine-1-carbaldehyde?
The InChIKey is FDOHRDMXVTUPAK-QVZBLGBNSA-N. The full InChI is InChI=1S/C11H18N4O/c1-9(12)6-11(13-3)14-4-5-15(8-16)10(2)7-14/h6,8,10,12H,3-5,7H2,1-2H3/b11-6+,12-9+/t10-/m1/s1.
What are the key properties of (2R)-4-[(Z)-3-imino-1-(methylideneamino)but-1-enyl]-2-methylpiperazine-1-carbaldehyde?
(2R)-4-[(Z)-3-imino-1-(methylideneamino)but-1-enyl]-2-methylpiperazine-1-carbaldehyde has a molecular weight of 222.29 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(Z)-3-imino-1-(methylideneamino)but-1-enyl]-2-methylpiperazine-1-carbaldehyde is sourced from PubChem (CID 90453122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).