3-bromo-N-[3-[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]propyl]benzamide

C19H31BrN4O3 — CID 111406385

IUPAC3-bromo-N-[3-[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]propyl]benzamide
SMILESCCN/C(=N\CCCNC(=O)c1cccc(Br)c1)NCCCOCCOC
InChIInChI=1S/C19H31BrN4O3/c1-3-21-19(24-11-6-12-27-14-13-26-2)23-10-5-9-22-18(25)16-7-4-8-17(20)15-16/h4,7-8,15H,3,5-6,9-14H2,1-2H3,(H,22,25)(H2,21,23,24)
InChIKeyCVNOZWJSAQVMCV-UHFFFAOYSA-N
MW443.39 g/mol
LogP2.18
Rot. Bonds13

About 3-bromo-N-[3-[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]propyl]benzamide

3-bromo-N-[3-[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]propyl]benzamide (PubChem CID 111406385) has the molecular formula C19H31BrN4O3 and a molecular weight of 443.39 g/mol. Its IUPAC name is 3-bromo-N-[3-[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]propyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[3-[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]propyl]benzamide
PubChem CID111406385
Molecular FormulaC19H31BrN4O3
Molecular Weight443.39 g/mol
Exact Mass442.16
IUPAC Name3-bromo-N-[3-[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]propyl]benzamide
SMILESCCN/C(=N\CCCNC(=O)c1cccc(Br)c1)NCCCOCCOC
InChIInChI=1S/C19H31BrN4O3/c1-3-21-19(24-11-6-12-27-14-13-26-2)23-10-5-9-22-18(25)16-7-4-8-17(20)15-16/h4,7-8,15H,3,5-6,9-14H2,1-2H3,(H,22,25)(H2,21,23,24)
InChIKeyCVNOZWJSAQVMCV-UHFFFAOYSA-N
XLogP2.18
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.39
LogP ≤ 52.18
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'}

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Related Compounds

2-[3-(3-bromophenyl)propyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111768697
3-bromo-N-[3-[[(cyclopropylamino)-(ethylamino)methylidene]amino]propyl]benzamide
CID 110988762
N-[3-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]propyl]benzamide;hydroiodide
CID 111238796
N-[2-[[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111240135
3-bromo-N-[2-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 110975352
N-[3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]propyl]benzamide
CID 111005793
N-[2-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide
CID 111224433
3-bromo-N-[2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111692915
1-[2-(2,6-dimethylphenoxy)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111404214
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111404627
3-bromo-N-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethyl]benzamide
CID 108539697
N-[3-[[butylamino(ethylamino)methylidene]amino]propyl]-3-hydroxybenzamide;hydroiodide
CID 111150111

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]propyl]benzamide?
The IUPAC name of 3-bromo-N-[3-[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]propyl]benzamide (CID 111406385) is 3-bromo-N-[3-[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]propyl]benzamide.
What is the SMILES notation for 3-bromo-N-[3-[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]propyl]benzamide?
The canonical SMILES for 3-bromo-N-[3-[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]propyl]benzamide is CCN/C(=N\CCCNC(=O)c1cccc(Br)c1)NCCCOCCOC.
What is the InChIKey of 3-bromo-N-[3-[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]propyl]benzamide?
The InChIKey is CVNOZWJSAQVMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31BrN4O3/c1-3-21-19(24-11-6-12-27-14-13-26-2)23-10-5-9-22-18(25)16-7-4-8-17(20)15-16/h4,7-8,15H,3,5-6,9-14H2,1-2H3,(H,22,25)(H2,21,23,24).
What are the key properties of 3-bromo-N-[3-[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]propyl]benzamide?
3-bromo-N-[3-[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]propyl]benzamide has a molecular weight of 443.39 g/mol, XLogP of 2.18, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]propyl]benzamide is sourced from PubChem (CID 111406385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).