N-[(2Z,3E)-2-ethylidene-3-[(methyldiazenyl)carbamoylamino]hexa-3,5-dienoxy]propanamide

C13H21N5O3 — CID 135190493

IUPACN-[(2Z,3E)-2-ethylidene-3-[(methyldiazenyl)carbamoylamino]hexa-3,5-dienoxy]propanamide
SMILESC=C/C=C(NC(=O)N/N=N/C)\C(=C\C)CONC(=O)CC
InChIInChI=1S/C13H21N5O3/c1-5-8-11(15-13(20)16-18-14-4)10(6-2)9-21-17-12(19)7-3/h5-6,8H,1,7,9H2,2-4H3,(H,17,19)(H2,14,15,16,20)/b10-6+,11-8+
InChIKeyXVISTBKXWMXIRK-NSJFVGFPSA-N
MW295.34 g/mol
LogP1.76
Rot. Bonds8

About N-[(2Z,3E)-2-ethylidene-3-[(methyldiazenyl)carbamoylamino]hexa-3,5-dienoxy]propanamide

N-[(2Z,3E)-2-ethylidene-3-[(methyldiazenyl)carbamoylamino]hexa-3,5-dienoxy]propanamide (PubChem CID 135190493) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is N-[(2Z,3E)-2-ethylidene-3-[(methyldiazenyl)carbamoylamino]hexa-3,5-dienoxy]propanamide.

Molecular Properties

Compound NameN-[(2Z,3E)-2-ethylidene-3-[(methyldiazenyl)carbamoylamino]hexa-3,5-dienoxy]propanamide
PubChem CID135190493
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC NameN-[(2Z,3E)-2-ethylidene-3-[(methyldiazenyl)carbamoylamino]hexa-3,5-dienoxy]propanamide
SMILESC=C/C=C(NC(=O)N/N=N/C)\C(=C\C)CONC(=O)CC
InChIInChI=1S/C13H21N5O3/c1-5-8-11(15-13(20)16-18-14-4)10(6-2)9-21-17-12(19)7-3/h5-6,8H,1,7,9H2,2-4H3,(H,17,19)(H2,14,15,16,20)/b10-6+,11-8+
InChIKeyXVISTBKXWMXIRK-NSJFVGFPSA-N
XLogP1.76
TPSA104.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2Z,3E)-2-ethylidene-3-[(methyldiazenyl)carbamoylamino]hexa-3,5-dienoxy]propanamide?
The IUPAC name of N-[(2Z,3E)-2-ethylidene-3-[(methyldiazenyl)carbamoylamino]hexa-3,5-dienoxy]propanamide (CID 135190493) is N-[(2Z,3E)-2-ethylidene-3-[(methyldiazenyl)carbamoylamino]hexa-3,5-dienoxy]propanamide.
What is the SMILES notation for N-[(2Z,3E)-2-ethylidene-3-[(methyldiazenyl)carbamoylamino]hexa-3,5-dienoxy]propanamide?
The canonical SMILES for N-[(2Z,3E)-2-ethylidene-3-[(methyldiazenyl)carbamoylamino]hexa-3,5-dienoxy]propanamide is C=C/C=C(NC(=O)N/N=N/C)\C(=C\C)CONC(=O)CC.
What is the InChIKey of N-[(2Z,3E)-2-ethylidene-3-[(methyldiazenyl)carbamoylamino]hexa-3,5-dienoxy]propanamide?
The InChIKey is XVISTBKXWMXIRK-NSJFVGFPSA-N. The full InChI is InChI=1S/C13H21N5O3/c1-5-8-11(15-13(20)16-18-14-4)10(6-2)9-21-17-12(19)7-3/h5-6,8H,1,7,9H2,2-4H3,(H,17,19)(H2,14,15,16,20)/b10-6+,11-8+.
What are the key properties of N-[(2Z,3E)-2-ethylidene-3-[(methyldiazenyl)carbamoylamino]hexa-3,5-dienoxy]propanamide?
N-[(2Z,3E)-2-ethylidene-3-[(methyldiazenyl)carbamoylamino]hexa-3,5-dienoxy]propanamide has a molecular weight of 295.34 g/mol, XLogP of 1.76, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z,3E)-2-ethylidene-3-[(methyldiazenyl)carbamoylamino]hexa-3,5-dienoxy]propanamide is sourced from PubChem (CID 135190493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).