N-[2-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]ethyl]-2-cyclopentylacetamide;hydroiodide

C19H29IN4O3 — CID 111094927

IUPACN-[2-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]ethyl]-2-cyclopentylacetamide;hydroiodide
SMILESI.N/C(=N\CCNC(=O)CC1CCCC1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H28N4O3.HI/c20-19(22-9-8-21-18(24)12-14-4-1-2-5-14)23-15-6-7-16-17(13-15)26-11-3-10-25-16;/h6-7,13-14H,1-5,8-12H2,(H,21,24)(H3,20,22,23);1H
InChIKeyWHKSHSTWGKGXIP-UHFFFAOYSA-N
MW488.37 g/mol
LogP2.89
Rot. Bonds6

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

N-[2-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]ethyl]-2-cyclopentylacetamide;hydroiodide (PubChem CID 111094927) has the molecular formula C19H29IN4O3 and a molecular weight of 488.37 g/mol. Its IUPAC name is N-[2-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]ethyl]-2-cyclopentylacetamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]ethyl]-2-cyclopentylacetamide;hydroiodide
PubChem CID111094927
Molecular FormulaC19H29IN4O3
Molecular Weight488.37 g/mol
Exact Mass488.13
IUPAC NameN-[2-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]ethyl]-2-cyclopentylacetamide;hydroiodide
SMILESI.N/C(=N\CCNC(=O)CC1CCCC1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H28N4O3.HI/c20-19(22-9-8-21-18(24)12-14-4-1-2-5-14)23-15-6-7-16-17(13-15)26-11-3-10-25-16;/h6-7,13-14H,1-5,8-12H2,(H,21,24)(H3,20,22,23);1H
InChIKeyWHKSHSTWGKGXIP-UHFFFAOYSA-N
XLogP2.89
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.37
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopentyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 47097716
3-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]-N-cyclohexylpropanamide
CID 111075501
2-(3-cyclopropylpropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
CID 111816702
N-[2-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]ethyl]-3-methylbenzamide;hydroiodide
CID 111075780
N-[2-[[amino-(3-ethylanilino)methylidene]amino]ethyl]-2-cyclohexylacetamide
CID 111095574
2-(2-cyclohexyloxyethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 119120195
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide
CID 119118816
2-(3-cyclopentyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 111090032
N-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethyl]-2-cyclohexylacetamide
CID 111095582
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methoxyethyl)guanidine;hydroiodide
CID 111022579
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(1-hydroxycyclobutyl)ethyl]guanidine;hydroiodide
CID 120913769
2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
CID 111035522

Frequently Asked Questions

What is the IUPAC name of N-[2-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]ethyl]-2-cyclopentylacetamide;hydroiodide?
The IUPAC name of N-[2-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]ethyl]-2-cyclopentylacetamide;hydroiodide (CID 111094927) is N-[2-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]ethyl]-2-cyclopentylacetamide;hydroiodide.
What is the SMILES notation for N-[2-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]ethyl]-2-cyclopentylacetamide;hydroiodide?
The canonical SMILES for N-[2-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]ethyl]-2-cyclopentylacetamide;hydroiodide is I.N/C(=N\CCNC(=O)CC1CCCC1)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[2-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]ethyl]-2-cyclopentylacetamide;hydroiodide?
The InChIKey is WHKSHSTWGKGXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3.HI/c20-19(22-9-8-21-18(24)12-14-4-1-2-5-14)23-15-6-7-16-17(13-15)26-11-3-10-25-16;/h6-7,13-14H,1-5,8-12H2,(H,21,24)(H3,20,22,23);1H.
What are the key properties of N-[2-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]ethyl]-2-cyclopentylacetamide;hydroiodide?
N-[2-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]ethyl]-2-cyclopentylacetamide;hydroiodide has a molecular weight of 488.37 g/mol, XLogP of 2.89, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]ethyl]-2-cyclopentylacetamide;hydroiodide is sourced from PubChem (CID 111094927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).