(2Z,4Z)-3-(N'-piperidin-3-ylcarbamimidoyl)-2-[(Z)-prop-1-enyl]hexa-2,4-dienimidoyl chloride

C15H23ClN4 — CID 171830916

IUPAC(2Z,4Z)-3-(N'-piperidin-3-ylcarbamimidoyl)-2-[(Z)-prop-1-enyl]hexa-2,4-dienimidoyl chloride
SMILES[H]/N=C(Cl)/C(/C=C\C)=C(/C=C\C)C(\N)=N\C1CCCNC1
InChIInChI=1S/C15H23ClN4/c1-3-6-12(14(16)17)13(7-4-2)15(18)20-11-8-5-9-19-10-11/h3-4,6-7,11,17,19H,5,8-10H2,1-2H3,(H2,18,20)/b6-3-,7-4-,13-12-,17-14-
InChIKeyGTIUPKMPBIJVIT-KOLUFINRSA-N
MW294.83 g/mol
LogP2.76
Rot. Bonds5

About (2Z,4Z)-3-(N'-piperidin-3-ylcarbamimidoyl)-2-[(Z)-prop-1-enyl]hexa-2,4-dienimidoyl chloride

(2Z,4Z)-3-(N'-piperidin-3-ylcarbamimidoyl)-2-[(Z)-prop-1-enyl]hexa-2,4-dienimidoyl chloride (PubChem CID 171830916) has the molecular formula C15H23ClN4 and a molecular weight of 294.83 g/mol. Its IUPAC name is (2Z,4Z)-3-(N'-piperidin-3-ylcarbamimidoyl)-2-[(Z)-prop-1-enyl]hexa-2,4-dienimidoyl chloride.

Molecular Properties

Compound Name(2Z,4Z)-3-(N'-piperidin-3-ylcarbamimidoyl)-2-[(Z)-prop-1-enyl]hexa-2,4-dienimidoyl chloride
PubChem CID171830916
Molecular FormulaC15H23ClN4
Molecular Weight294.83 g/mol
Exact Mass294.16
IUPAC Name(2Z,4Z)-3-(N'-piperidin-3-ylcarbamimidoyl)-2-[(Z)-prop-1-enyl]hexa-2,4-dienimidoyl chloride
SMILES[H]/N=C(Cl)/C(/C=C\C)=C(/C=C\C)C(\N)=N\C1CCCNC1
InChIInChI=1S/C15H23ClN4/c1-3-6-12(14(16)17)13(7-4-2)15(18)20-11-8-5-9-19-10-11/h3-4,6-7,11,17,19H,5,8-10H2,1-2H3,(H2,18,20)/b6-3-,7-4-,13-12-,17-14-
InChIKeyGTIUPKMPBIJVIT-KOLUFINRSA-N
XLogP2.76
TPSA74.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.83
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-3,4-diamino-N'-methyl-2-(4-methylidenepiperidin-3-ylidene)pentanimidamide
CID 122468376
(4E)-4-[amino(chloro)methylidene]-6-methyl-N'-(1-methylpiperidin-3-yl)-1H-pyridine-3-carboximidamide
CID 170279247
ethane;(2Z,4Z)-3-(N'-piperidin-3-ylcarbamimidoyl)-2-[(Z)-prop-1-enyl]hexa-2,4-dienimidoyl chloride
CID 171830915

Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-3-(N'-piperidin-3-ylcarbamimidoyl)-2-[(Z)-prop-1-enyl]hexa-2,4-dienimidoyl chloride?
The IUPAC name of (2Z,4Z)-3-(N'-piperidin-3-ylcarbamimidoyl)-2-[(Z)-prop-1-enyl]hexa-2,4-dienimidoyl chloride (CID 171830916) is (2Z,4Z)-3-(N'-piperidin-3-ylcarbamimidoyl)-2-[(Z)-prop-1-enyl]hexa-2,4-dienimidoyl chloride.
What is the SMILES notation for (2Z,4Z)-3-(N'-piperidin-3-ylcarbamimidoyl)-2-[(Z)-prop-1-enyl]hexa-2,4-dienimidoyl chloride?
The canonical SMILES for (2Z,4Z)-3-(N'-piperidin-3-ylcarbamimidoyl)-2-[(Z)-prop-1-enyl]hexa-2,4-dienimidoyl chloride is [H]/N=C(Cl)/C(/C=C\C)=C(/C=C\C)C(\N)=N\C1CCCNC1.
What is the InChIKey of (2Z,4Z)-3-(N'-piperidin-3-ylcarbamimidoyl)-2-[(Z)-prop-1-enyl]hexa-2,4-dienimidoyl chloride?
The InChIKey is GTIUPKMPBIJVIT-KOLUFINRSA-N. The full InChI is InChI=1S/C15H23ClN4/c1-3-6-12(14(16)17)13(7-4-2)15(18)20-11-8-5-9-19-10-11/h3-4,6-7,11,17,19H,5,8-10H2,1-2H3,(H2,18,20)/b6-3-,7-4-,13-12-,17-14-.
What are the key properties of (2Z,4Z)-3-(N'-piperidin-3-ylcarbamimidoyl)-2-[(Z)-prop-1-enyl]hexa-2,4-dienimidoyl chloride?
(2Z,4Z)-3-(N'-piperidin-3-ylcarbamimidoyl)-2-[(Z)-prop-1-enyl]hexa-2,4-dienimidoyl chloride has a molecular weight of 294.83 g/mol, XLogP of 2.76, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-3-(N'-piperidin-3-ylcarbamimidoyl)-2-[(Z)-prop-1-enyl]hexa-2,4-dienimidoyl chloride is sourced from PubChem (CID 171830916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).