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

C20H23ClN4O3 — CID 111099716

IUPAC3-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]-N-(2-chloro-4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)CC/N=C(\N)Nc2ccc3c(c2)OCCCO3)c(Cl)c1
InChIInChI=1S/C20H23ClN4O3/c1-13-3-5-16(15(21)11-13)25-19(26)7-8-23-20(22)24-14-4-6-17-18(12-14)28-10-2-9-27-17/h3-6,11-12H,2,7-10H2,1H3,(H,25,26)(H3,22,23,24)
InChIKeyODQPNMQLEBDCGO-UHFFFAOYSA-N
MW402.88 g/mol
LogP3.57
Rot. Bonds5

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

3-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]-N-(2-chloro-4-methylphenyl)propanamide (PubChem CID 111099716) has the molecular formula C20H23ClN4O3 and a molecular weight of 402.88 g/mol. Its IUPAC name is 3-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]-N-(2-chloro-4-methylphenyl)propanamide.

Molecular Properties

Compound Name3-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]-N-(2-chloro-4-methylphenyl)propanamide
PubChem CID111099716
Molecular FormulaC20H23ClN4O3
Molecular Weight402.88 g/mol
Exact Mass402.15
IUPAC Name3-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]-N-(2-chloro-4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)CC/N=C(\N)Nc2ccc3c(c2)OCCCO3)c(Cl)c1
InChIInChI=1S/C20H23ClN4O3/c1-13-3-5-16(15(21)11-13)25-19(26)7-8-23-20(22)24-14-4-6-17-18(12-14)28-10-2-9-27-17/h3-6,11-12H,2,7-10H2,1H3,(H,25,26)(H3,22,23,24)
InChIKeyODQPNMQLEBDCGO-UHFFFAOYSA-N
XLogP3.57
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.57
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-(3,5-dimethylanilino)methylidene]amino]-N-(2-chloro-4-methylphenyl)propanamide;hydroiodide
CID 111099673
3-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]-N-cyclohexylpropanamide
CID 111075501
2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-N-(2-chloro-4-methylphenyl)acetamide
CID 37223637
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methylphenyl)methyl]guanidine
CID 111026006
N-(2-chloro-4-methylphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 7652758
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methoxyethyl)guanidine;hydroiodide
CID 111022579
N-[2-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]ethyl]-3-methylbenzamide;hydroiodide
CID 111075780
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(E)-pent-3-enyl]guanidine;hydroiodide
CID 111813717
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methylsulfanylbutyl)guanidine
CID 111816518
2-(3-cyclopropylpropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
CID 111816702
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide
CID 119118816
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(propan-2-ylsulfamoyl)ethyl]guanidine;hydroiodide
CID 119120952

Frequently Asked Questions

What is the IUPAC name of 3-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]-N-(2-chloro-4-methylphenyl)propanamide?
The IUPAC name of 3-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]-N-(2-chloro-4-methylphenyl)propanamide (CID 111099716) is 3-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]-N-(2-chloro-4-methylphenyl)propanamide.
What is the SMILES notation for 3-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]-N-(2-chloro-4-methylphenyl)propanamide?
The canonical SMILES for 3-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]-N-(2-chloro-4-methylphenyl)propanamide is Cc1ccc(NC(=O)CC/N=C(\N)Nc2ccc3c(c2)OCCCO3)c(Cl)c1.
What is the InChIKey of 3-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]-N-(2-chloro-4-methylphenyl)propanamide?
The InChIKey is ODQPNMQLEBDCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O3/c1-13-3-5-16(15(21)11-13)25-19(26)7-8-23-20(22)24-14-4-6-17-18(12-14)28-10-2-9-27-17/h3-6,11-12H,2,7-10H2,1H3,(H,25,26)(H3,22,23,24).
What are the key properties of 3-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]-N-(2-chloro-4-methylphenyl)propanamide?
3-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]-N-(2-chloro-4-methylphenyl)propanamide has a molecular weight of 402.88 g/mol, XLogP of 3.57, 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-(2-chloro-4-methylphenyl)propanamide is sourced from PubChem (CID 111099716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).