N,N'-diamino-3-[(2Z,4E)-octa-2,4-dien-4-yl]-2,1-benzoxazole-5-carboximidamide

C16H21N5O — CID 169143766

IUPACN,N'-diamino-3-[(2Z,4E)-octa-2,4-dien-4-yl]-2,1-benzoxazole-5-carboximidamide
SMILESC/C=C\C(=C/CCC)c1onc2ccc(/C(=N/N)NN)cc12
InChIInChI=1S/C16H21N5O/c1-3-5-7-11(6-4-2)15-13-10-12(16(19-17)20-18)8-9-14(13)21-22-15/h4,6-10H,3,5,17-18H2,1-2H3,(H,19,20)/b6-4-,11-7+
InChIKeyHONLBVNDOZSEAC-WXVRQDIQSA-N
MW299.38 g/mol
LogP2.67
Rot. Bonds5

About N,N'-diamino-3-[(2Z,4E)-octa-2,4-dien-4-yl]-2,1-benzoxazole-5-carboximidamide

N,N'-diamino-3-[(2Z,4E)-octa-2,4-dien-4-yl]-2,1-benzoxazole-5-carboximidamide (PubChem CID 169143766) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is N,N'-diamino-3-[(2Z,4E)-octa-2,4-dien-4-yl]-2,1-benzoxazole-5-carboximidamide.

Molecular Properties

Compound NameN,N'-diamino-3-[(2Z,4E)-octa-2,4-dien-4-yl]-2,1-benzoxazole-5-carboximidamide
PubChem CID169143766
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC NameN,N'-diamino-3-[(2Z,4E)-octa-2,4-dien-4-yl]-2,1-benzoxazole-5-carboximidamide
SMILESC/C=C\C(=C/CCC)c1onc2ccc(/C(=N/N)NN)cc12
InChIInChI=1S/C16H21N5O/c1-3-5-7-11(6-4-2)15-13-10-12(16(19-17)20-18)8-9-14(13)21-22-15/h4,6-10H,3,5,17-18H2,1-2H3,(H,19,20)/b6-4-,11-7+
InChIKeyHONLBVNDOZSEAC-WXVRQDIQSA-N
XLogP2.67
TPSA102.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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,N'-diamino-3-[(2Z,4E)-octa-2,4-dien-4-yl]-2,1-benzoxazole-5-carboximidamide?
The IUPAC name of N,N'-diamino-3-[(2Z,4E)-octa-2,4-dien-4-yl]-2,1-benzoxazole-5-carboximidamide (CID 169143766) is N,N'-diamino-3-[(2Z,4E)-octa-2,4-dien-4-yl]-2,1-benzoxazole-5-carboximidamide.
What is the SMILES notation for N,N'-diamino-3-[(2Z,4E)-octa-2,4-dien-4-yl]-2,1-benzoxazole-5-carboximidamide?
The canonical SMILES for N,N'-diamino-3-[(2Z,4E)-octa-2,4-dien-4-yl]-2,1-benzoxazole-5-carboximidamide is C/C=C\C(=C/CCC)c1onc2ccc(/C(=N/N)NN)cc12.
What is the InChIKey of N,N'-diamino-3-[(2Z,4E)-octa-2,4-dien-4-yl]-2,1-benzoxazole-5-carboximidamide?
The InChIKey is HONLBVNDOZSEAC-WXVRQDIQSA-N. The full InChI is InChI=1S/C16H21N5O/c1-3-5-7-11(6-4-2)15-13-10-12(16(19-17)20-18)8-9-14(13)21-22-15/h4,6-10H,3,5,17-18H2,1-2H3,(H,19,20)/b6-4-,11-7+.
What are the key properties of N,N'-diamino-3-[(2Z,4E)-octa-2,4-dien-4-yl]-2,1-benzoxazole-5-carboximidamide?
N,N'-diamino-3-[(2Z,4E)-octa-2,4-dien-4-yl]-2,1-benzoxazole-5-carboximidamide has a molecular weight of 299.38 g/mol, XLogP of 2.67, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-3-[(2Z,4E)-octa-2,4-dien-4-yl]-2,1-benzoxazole-5-carboximidamide is sourced from PubChem (CID 169143766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).