N'-[(E)-3-[(3Z)-3-ethylidene-4-iminocyclohexa-1,5-dien-1-yl]prop-2-enyl]-2-iminopropanediamide

C14H16N4O2 — CID 143926215

IUPACN'-[(E)-3-[(3Z)-3-ethylidene-4-iminocyclohexa-1,5-dien-1-yl]prop-2-enyl]-2-iminopropanediamide
SMILES[H]/N=C(\C(N)=O)C(=O)NC/C=C/C1=CC(=C/C)/C(=N/[H])C=C1
InChIInChI=1S/C14H16N4O2/c1-2-10-8-9(5-6-11(10)15)4-3-7-18-14(20)12(16)13(17)19/h2-6,8,15-16H,7H2,1H3,(H2,17,19)(H,18,20)/b4-3+,10-2-,15-11+,16-12+
InChIKeyCRSWNTBZLBPCNH-YNOQPDGASA-N
MW272.31 g/mol
LogP0.63
Rot. Bonds5

About N'-[(E)-3-[(3Z)-3-ethylidene-4-iminocyclohexa-1,5-dien-1-yl]prop-2-enyl]-2-iminopropanediamide

N'-[(E)-3-[(3Z)-3-ethylidene-4-iminocyclohexa-1,5-dien-1-yl]prop-2-enyl]-2-iminopropanediamide (PubChem CID 143926215) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is N'-[(E)-3-[(3Z)-3-ethylidene-4-iminocyclohexa-1,5-dien-1-yl]prop-2-enyl]-2-iminopropanediamide.

Molecular Properties

Compound NameN'-[(E)-3-[(3Z)-3-ethylidene-4-iminocyclohexa-1,5-dien-1-yl]prop-2-enyl]-2-iminopropanediamide
PubChem CID143926215
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC NameN'-[(E)-3-[(3Z)-3-ethylidene-4-iminocyclohexa-1,5-dien-1-yl]prop-2-enyl]-2-iminopropanediamide
SMILES[H]/N=C(\C(N)=O)C(=O)NC/C=C/C1=CC(=C/C)/C(=N/[H])C=C1
InChIInChI=1S/C14H16N4O2/c1-2-10-8-9(5-6-11(10)15)4-3-7-18-14(20)12(16)13(17)19/h2-6,8,15-16H,7H2,1H3,(H2,17,19)(H,18,20)/b4-3+,10-2-,15-11+,16-12+
InChIKeyCRSWNTBZLBPCNH-YNOQPDGASA-N
XLogP0.63
TPSA119.89 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(E)-3-[(3Z)-3-ethylidene-4-iminocyclohexa-1,5-dien-1-yl]prop-2-enyl]-2-iminopropanediamide?
The IUPAC name of N'-[(E)-3-[(3Z)-3-ethylidene-4-iminocyclohexa-1,5-dien-1-yl]prop-2-enyl]-2-iminopropanediamide (CID 143926215) is N'-[(E)-3-[(3Z)-3-ethylidene-4-iminocyclohexa-1,5-dien-1-yl]prop-2-enyl]-2-iminopropanediamide.
What is the SMILES notation for N'-[(E)-3-[(3Z)-3-ethylidene-4-iminocyclohexa-1,5-dien-1-yl]prop-2-enyl]-2-iminopropanediamide?
The canonical SMILES for N'-[(E)-3-[(3Z)-3-ethylidene-4-iminocyclohexa-1,5-dien-1-yl]prop-2-enyl]-2-iminopropanediamide is [H]/N=C(\C(N)=O)C(=O)NC/C=C/C1=CC(=C/C)/C(=N/[H])C=C1.
What is the InChIKey of N'-[(E)-3-[(3Z)-3-ethylidene-4-iminocyclohexa-1,5-dien-1-yl]prop-2-enyl]-2-iminopropanediamide?
The InChIKey is CRSWNTBZLBPCNH-YNOQPDGASA-N. The full InChI is InChI=1S/C14H16N4O2/c1-2-10-8-9(5-6-11(10)15)4-3-7-18-14(20)12(16)13(17)19/h2-6,8,15-16H,7H2,1H3,(H2,17,19)(H,18,20)/b4-3+,10-2-,15-11+,16-12+.
What are the key properties of N'-[(E)-3-[(3Z)-3-ethylidene-4-iminocyclohexa-1,5-dien-1-yl]prop-2-enyl]-2-iminopropanediamide?
N'-[(E)-3-[(3Z)-3-ethylidene-4-iminocyclohexa-1,5-dien-1-yl]prop-2-enyl]-2-iminopropanediamide has a molecular weight of 272.31 g/mol, XLogP of 0.63, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-3-[(3Z)-3-ethylidene-4-iminocyclohexa-1,5-dien-1-yl]prop-2-enyl]-2-iminopropanediamide is sourced from PubChem (CID 143926215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).