3-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]-N-cyclohexylpropanamide

C19H28N4O3 — CID 111075501

IUPAC3-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]-N-cyclohexylpropanamide
SMILESN/C(=N\CCC(=O)NC1CCCCC1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H28N4O3/c20-19(21-10-9-18(24)22-14-5-2-1-3-6-14)23-15-7-8-16-17(13-15)26-12-4-11-25-16/h7-8,13-14H,1-6,9-12H2,(H,22,24)(H3,20,21,23)
InChIKeyCBICMIAWQLJXND-UHFFFAOYSA-N
MW360.46 g/mol
LogP2.41
Rot. Bonds5

About 3-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]-N-cyclohexylpropanamide

3-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]-N-cyclohexylpropanamide (PubChem CID 111075501) has the molecular formula C19H28N4O3 and a molecular weight of 360.46 g/mol. Its IUPAC name is 3-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name3-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]-N-cyclohexylpropanamide
PubChem CID111075501
Molecular FormulaC19H28N4O3
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC Name3-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]-N-cyclohexylpropanamide
SMILESN/C(=N\CCC(=O)NC1CCCCC1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H28N4O3/c20-19(21-10-9-18(24)22-14-5-2-1-3-6-14)23-15-7-8-16-17(13-15)26-12-4-11-25-16/h7-8,13-14H,1-6,9-12H2,(H,22,24)(H3,20,21,23)
InChIKeyCBICMIAWQLJXND-UHFFFAOYSA-N
XLogP2.41
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]-N-cyclohexylpropanamide
CID 111075467
N-[2-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]ethyl]-2-cyclopentylacetamide;hydroiodide
CID 111094927
2-(2-cyclohexyloxyethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 119120195
2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
CID 111035522
2-(3-cyclopropylpropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
CID 111816702
3-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]-N-(2-chloro-4-methylphenyl)propanamide
CID 111099716
N-cyclooctyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
CID 86944075
2-(3-cyclopentyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 111090032
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-piperidin-1-ylethyl)guanidine
CID 119117746
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methoxyethyl)guanidine;hydroiodide
CID 111022579
N-cyclohexyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanamide
CID 18108649
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(E)-pent-3-enyl]guanidine;hydroiodide
CID 111813717

Frequently Asked Questions

What is the IUPAC name of 3-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]-N-cyclohexylpropanamide?
The IUPAC name of 3-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]-N-cyclohexylpropanamide (CID 111075501) is 3-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for 3-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]-N-cyclohexylpropanamide?
The canonical SMILES for 3-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]-N-cyclohexylpropanamide is N/C(=N\CCC(=O)NC1CCCCC1)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 3-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]-N-cyclohexylpropanamide?
The InChIKey is CBICMIAWQLJXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3/c20-19(21-10-9-18(24)22-14-5-2-1-3-6-14)23-15-7-8-16-17(13-15)26-12-4-11-25-16/h7-8,13-14H,1-6,9-12H2,(H,22,24)(H3,20,21,23).
What are the key properties of 3-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]-N-cyclohexylpropanamide?
3-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]-N-cyclohexylpropanamide has a molecular weight of 360.46 g/mol, XLogP of 2.41, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 111075501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).