N-[2-[[[1,3-benzodioxol-5-ylmethyl(methyl)amino]-(ethylamino)methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide

C21H27IN4O4 — CID 111367838

IUPACN-[2-[[[1,3-benzodioxol-5-ylmethyl(methyl)amino]-(ethylamino)methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)c1ccc(O)cc1)N(C)Cc1ccc2c(c1)OCO2.I
InChIInChI=1S/C21H26N4O4.HI/c1-3-22-21(24-11-10-23-20(27)16-5-7-17(26)8-6-16)25(2)13-15-4-9-18-19(12-15)29-14-28-18;/h4-9,12,26H,3,10-11,13-14H2,1-2H3,(H,22,24)(H,23,27);1H
InChIKeyBBTHMTQGHUBPTQ-UHFFFAOYSA-N
MW526.38 g/mol
LogP2.57
Rot. Bonds7

About N-[2-[[[1,3-benzodioxol-5-ylmethyl(methyl)amino]-(ethylamino)methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide

N-[2-[[[1,3-benzodioxol-5-ylmethyl(methyl)amino]-(ethylamino)methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide (PubChem CID 111367838) has the molecular formula C21H27IN4O4 and a molecular weight of 526.38 g/mol. Its IUPAC name is N-[2-[[[1,3-benzodioxol-5-ylmethyl(methyl)amino]-(ethylamino)methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[[1,3-benzodioxol-5-ylmethyl(methyl)amino]-(ethylamino)methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide
PubChem CID111367838
Molecular FormulaC21H27IN4O4
Molecular Weight526.38 g/mol
Exact Mass526.11
IUPAC NameN-[2-[[[1,3-benzodioxol-5-ylmethyl(methyl)amino]-(ethylamino)methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)c1ccc(O)cc1)N(C)Cc1ccc2c(c1)OCO2.I
InChIInChI=1S/C21H26N4O4.HI/c1-3-22-21(24-11-10-23-20(27)16-5-7-17(26)8-6-16)25(2)13-15-4-9-18-19(12-15)29-14-28-18;/h4-9,12,26H,3,10-11,13-14H2,1-2H3,(H,22,24)(H,23,27);1H
InChIKeyBBTHMTQGHUBPTQ-UHFFFAOYSA-N
XLogP2.57
TPSA95.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.38
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

N-[2-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]-4-hydroxybenzamide
CID 111271583
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-methylguanidine
CID 111367931
N-[2-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]ethyl]-4-hydroxybenzamide
CID 111286741
N-[3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-oxopropyl]-4-chlorobenzamide
CID 17397418
N-[2-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111272396
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-ethyl-1-methyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111515525
N-[2-[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111288968
2-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1,1-dimethylguanidine;hydroiodide
CID 111845964
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-methyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
CID 111367860
N-[2-[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111306635
N-(1,3-benzodioxol-5-ylmethyl)-4-propylbenzamide
CID 2811298
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methylguanidine;hydroiodide
CID 111319939

Frequently Asked Questions

What is the IUPAC name of N-[2-[[[1,3-benzodioxol-5-ylmethyl(methyl)amino]-(ethylamino)methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide?
The IUPAC name of N-[2-[[[1,3-benzodioxol-5-ylmethyl(methyl)amino]-(ethylamino)methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide (CID 111367838) is N-[2-[[[1,3-benzodioxol-5-ylmethyl(methyl)amino]-(ethylamino)methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide.
What is the SMILES notation for N-[2-[[[1,3-benzodioxol-5-ylmethyl(methyl)amino]-(ethylamino)methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide?
The canonical SMILES for N-[2-[[[1,3-benzodioxol-5-ylmethyl(methyl)amino]-(ethylamino)methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide is CCN/C(=N\CCNC(=O)c1ccc(O)cc1)N(C)Cc1ccc2c(c1)OCO2.I.
What is the InChIKey of N-[2-[[[1,3-benzodioxol-5-ylmethyl(methyl)amino]-(ethylamino)methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide?
The InChIKey is BBTHMTQGHUBPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4.HI/c1-3-22-21(24-11-10-23-20(27)16-5-7-17(26)8-6-16)25(2)13-15-4-9-18-19(12-15)29-14-28-18;/h4-9,12,26H,3,10-11,13-14H2,1-2H3,(H,22,24)(H,23,27);1H.
What are the key properties of N-[2-[[[1,3-benzodioxol-5-ylmethyl(methyl)amino]-(ethylamino)methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide?
N-[2-[[[1,3-benzodioxol-5-ylmethyl(methyl)amino]-(ethylamino)methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide has a molecular weight of 526.38 g/mol, XLogP of 2.57, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[[1,3-benzodioxol-5-ylmethyl(methyl)amino]-(ethylamino)methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide is sourced from PubChem (CID 111367838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).