4-bromo-N-[3-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide

C17H26BrIN4O — CID 111868815

IUPAC4-bromo-N-[3-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
SMILESCCN/C(=N\CC1CC1)NCCCNC(=O)c1ccc(Br)cc1.I
InChIInChI=1S/C17H25BrN4O.HI/c1-2-19-17(22-12-13-4-5-13)21-11-3-10-20-16(23)14-6-8-15(18)9-7-14;/h6-9,13H,2-5,10-12H2,1H3,(H,20,23)(H2,19,21,22);1H
InChIKeyWVRBOBLJVIXSJM-UHFFFAOYSA-N
MW509.23 g/mol
LogP3.15
Rot. Bonds8

About 4-bromo-N-[3-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide

4-bromo-N-[3-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide (PubChem CID 111868815) has the molecular formula C17H26BrIN4O and a molecular weight of 509.23 g/mol. Its IUPAC name is 4-bromo-N-[3-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide.

Molecular Properties

Compound Name4-bromo-N-[3-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
PubChem CID111868815
Molecular FormulaC17H26BrIN4O
Molecular Weight509.23 g/mol
Exact Mass508.03
IUPAC Name4-bromo-N-[3-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
SMILESCCN/C(=N\CC1CC1)NCCCNC(=O)c1ccc(Br)cc1.I
InChIInChI=1S/C17H25BrN4O.HI/c1-2-19-17(22-12-13-4-5-13)21-11-3-10-20-16(23)14-6-8-15(18)9-7-14;/h6-9,13H,2-5,10-12H2,1H3,(H,20,23)(H2,19,21,22);1H
InChIKeyWVRBOBLJVIXSJM-UHFFFAOYSA-N
XLogP3.15
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.23
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

4-bromo-N-[3-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propyl]benzamide
CID 111929179
4-bromo-N-[2-[[N'-[2-(cyclopropanecarbonylamino)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111926907
4-bromo-N-[2-[(N-ethyl-N'-propylcarbamimidoyl)amino]ethyl]benzamide
CID 111225655
4-bromo-N-[3-[[ethylamino-(prop-2-ynylamino)methylidene]amino]propyl]benzamide;hydroiodide
CID 136922198
4-bromo-N-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111629167
N-[3-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111139672
1-(3-anilinopropyl)-2-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide
CID 111868451
4-bromo-N-[3-[[ethylamino-(prop-2-ynylamino)methylidene]amino]propyl]benzamide
CID 136922199
2-(cyclopropylmethyl)-1-ethyl-3-pentylguanidine;hydroiodide
CID 111128884
2-(cyclopropylmethyl)-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111405529
methyl 4-[2-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111867519
N-[2-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111867575

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide?
The IUPAC name of 4-bromo-N-[3-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide (CID 111868815) is 4-bromo-N-[3-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide.
What is the SMILES notation for 4-bromo-N-[3-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide?
The canonical SMILES for 4-bromo-N-[3-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide is CCN/C(=N\CC1CC1)NCCCNC(=O)c1ccc(Br)cc1.I.
What is the InChIKey of 4-bromo-N-[3-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide?
The InChIKey is WVRBOBLJVIXSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN4O.HI/c1-2-19-17(22-12-13-4-5-13)21-11-3-10-20-16(23)14-6-8-15(18)9-7-14;/h6-9,13H,2-5,10-12H2,1H3,(H,20,23)(H2,19,21,22);1H.
What are the key properties of 4-bromo-N-[3-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide?
4-bromo-N-[3-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide has a molecular weight of 509.23 g/mol, XLogP of 3.15, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide is sourced from PubChem (CID 111868815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).