3-[[[(1,3-benzodioxol-5-ylmethylamino)-(ethylamino)methylidene]amino]methyl]-N-tert-butylbenzamide;hydroiodide

C23H31IN4O3 — CID 111844868

IUPAC3-[[[(1,3-benzodioxol-5-ylmethylamino)-(ethylamino)methylidene]amino]methyl]-N-tert-butylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC(C)(C)C)c1)NCc1ccc2c(c1)OCO2.I
InChIInChI=1S/C23H30N4O3.HI/c1-5-24-22(26-14-17-9-10-19-20(12-17)30-15-29-19)25-13-16-7-6-8-18(11-16)21(28)27-23(2,3)4;/h6-12H,5,13-15H2,1-4H3,(H,27,28)(H2,24,25,26);1H
InChIKeyDBVHHAKJYAVGCV-UHFFFAOYSA-N
MW538.43 g/mol
LogP3.82
Rot. Bonds6

About 3-[[[(1,3-benzodioxol-5-ylmethylamino)-(ethylamino)methylidene]amino]methyl]-N-tert-butylbenzamide;hydroiodide

3-[[[(1,3-benzodioxol-5-ylmethylamino)-(ethylamino)methylidene]amino]methyl]-N-tert-butylbenzamide;hydroiodide (PubChem CID 111844868) has the molecular formula C23H31IN4O3 and a molecular weight of 538.43 g/mol. Its IUPAC name is 3-[[[(1,3-benzodioxol-5-ylmethylamino)-(ethylamino)methylidene]amino]methyl]-N-tert-butylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[(1,3-benzodioxol-5-ylmethylamino)-(ethylamino)methylidene]amino]methyl]-N-tert-butylbenzamide;hydroiodide
PubChem CID111844868
Molecular FormulaC23H31IN4O3
Molecular Weight538.43 g/mol
Exact Mass538.14
IUPAC Name3-[[[(1,3-benzodioxol-5-ylmethylamino)-(ethylamino)methylidene]amino]methyl]-N-tert-butylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC(C)(C)C)c1)NCc1ccc2c(c1)OCO2.I
InChIInChI=1S/C23H30N4O3.HI/c1-5-24-22(26-14-17-9-10-19-20(12-17)30-15-29-19)25-13-16-7-6-8-18(11-16)21(28)27-23(2,3)4;/h6-12H,5,13-15H2,1-4H3,(H,27,28)(H2,24,25,26);1H
InChIKeyDBVHHAKJYAVGCV-UHFFFAOYSA-N
XLogP3.82
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.43
LogP ≤ 53.82
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
CID 111384428
N-tert-butyl-3-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111899450
3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111380804
N-tert-butyl-3-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111941422
N-tert-butyl-3-[[[ethylamino-[(2-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111266680
1-(1,3-benzodioxol-5-ylmethyl)-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111845184
3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 111379640
N-tert-butyl-3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111903514
4-[[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]methyl]benzamide
CID 111845981
N-[2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide
CID 111843344
N-tert-butyl-3-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110989128
N-tert-butyl-3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110982476

Frequently Asked Questions

What is the IUPAC name of 3-[[[(1,3-benzodioxol-5-ylmethylamino)-(ethylamino)methylidene]amino]methyl]-N-tert-butylbenzamide;hydroiodide?
The IUPAC name of 3-[[[(1,3-benzodioxol-5-ylmethylamino)-(ethylamino)methylidene]amino]methyl]-N-tert-butylbenzamide;hydroiodide (CID 111844868) is 3-[[[(1,3-benzodioxol-5-ylmethylamino)-(ethylamino)methylidene]amino]methyl]-N-tert-butylbenzamide;hydroiodide.
What is the SMILES notation for 3-[[[(1,3-benzodioxol-5-ylmethylamino)-(ethylamino)methylidene]amino]methyl]-N-tert-butylbenzamide;hydroiodide?
The canonical SMILES for 3-[[[(1,3-benzodioxol-5-ylmethylamino)-(ethylamino)methylidene]amino]methyl]-N-tert-butylbenzamide;hydroiodide is CCN/C(=N\Cc1cccc(C(=O)NC(C)(C)C)c1)NCc1ccc2c(c1)OCO2.I.
What is the InChIKey of 3-[[[(1,3-benzodioxol-5-ylmethylamino)-(ethylamino)methylidene]amino]methyl]-N-tert-butylbenzamide;hydroiodide?
The InChIKey is DBVHHAKJYAVGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3.HI/c1-5-24-22(26-14-17-9-10-19-20(12-17)30-15-29-19)25-13-16-7-6-8-18(11-16)21(28)27-23(2,3)4;/h6-12H,5,13-15H2,1-4H3,(H,27,28)(H2,24,25,26);1H.
What are the key properties of 3-[[[(1,3-benzodioxol-5-ylmethylamino)-(ethylamino)methylidene]amino]methyl]-N-tert-butylbenzamide;hydroiodide?
3-[[[(1,3-benzodioxol-5-ylmethylamino)-(ethylamino)methylidene]amino]methyl]-N-tert-butylbenzamide;hydroiodide has a molecular weight of 538.43 g/mol, XLogP of 3.82, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(1,3-benzodioxol-5-ylmethylamino)-(ethylamino)methylidene]amino]methyl]-N-tert-butylbenzamide;hydroiodide is sourced from PubChem (CID 111844868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).