4-bromo-N-[2-[[N'-[2-(cyclopropanecarbonylamino)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide

C18H27BrIN5O2 — CID 111926907

IUPAC4-bromo-N-[2-[[N'-[2-(cyclopropanecarbonylamino)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)C1CC1)NCCNC(=O)c1ccc(Br)cc1.I
InChIInChI=1S/C18H26BrN5O2.HI/c1-2-20-18(23-11-9-21-16(25)13-3-4-13)24-12-10-22-17(26)14-5-7-15(19)8-6-14;/h5-8,13H,2-4,9-12H2,1H3,(H,21,25)(H,22,26)(H2,20,23,24);1H
InChIKeySSPHTGSYEWFNBB-UHFFFAOYSA-N
MW552.26 g/mol
LogP1.88
Rot. Bonds9

About 4-bromo-N-[2-[[N'-[2-(cyclopropanecarbonylamino)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide

4-bromo-N-[2-[[N'-[2-(cyclopropanecarbonylamino)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 111926907) has the molecular formula C18H27BrIN5O2 and a molecular weight of 552.26 g/mol. Its IUPAC name is 4-bromo-N-[2-[[N'-[2-(cyclopropanecarbonylamino)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

Compound Name4-bromo-N-[2-[[N'-[2-(cyclopropanecarbonylamino)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
PubChem CID111926907
Molecular FormulaC18H27BrIN5O2
Molecular Weight552.26 g/mol
Exact Mass551.04
IUPAC Name4-bromo-N-[2-[[N'-[2-(cyclopropanecarbonylamino)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)C1CC1)NCCNC(=O)c1ccc(Br)cc1.I
InChIInChI=1S/C18H26BrN5O2.HI/c1-2-20-18(23-11-9-21-16(25)13-3-4-13)24-12-10-22-17(26)14-5-7-15(19)8-6-14;/h5-8,13H,2-4,9-12H2,1H3,(H,21,25)(H,22,26)(H2,20,23,24);1H
InChIKeySSPHTGSYEWFNBB-UHFFFAOYSA-N
XLogP1.88
TPSA94.62 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.26
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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-[2-[(N-ethyl-N'-propylcarbamimidoyl)amino]ethyl]benzamide
CID 111225655
N-[2-[[N'-[2-(cyclopropanecarbonylamino)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 111927802
4-bromo-N-[2-(cyclopropanecarbonylamino)ethyl]benzamide
CID 47098981
N-[2-[[N'-[2-(4-bromophenyl)sulfanylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111555116
4-bromo-N-[3-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111868815
4-bromo-N-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111629167
N-[2-[[N'-[2-(5-bromothiophen-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111863265
4-bromo-N-[3-[[ethylamino-(prop-2-ynylamino)methylidene]amino]propyl]benzamide;hydroiodide
CID 136922198
4-bromo-N-[3-[[ethylamino-(prop-2-ynylamino)methylidene]amino]propyl]benzamide
CID 136922199
4-bromo-N-[2-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]ethyl]benzamide;hydroiodide
CID 110956743
N-[2-[[N'-[2-(5-bromo-2-methylanilino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111928144
N-[2-[[N'-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927009

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[[N'-[2-(cyclopropanecarbonylamino)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The IUPAC name of 4-bromo-N-[2-[[N'-[2-(cyclopropanecarbonylamino)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide (CID 111926907) is 4-bromo-N-[2-[[N'-[2-(cyclopropanecarbonylamino)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide.
What is the SMILES notation for 4-bromo-N-[2-[[N'-[2-(cyclopropanecarbonylamino)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The canonical SMILES for 4-bromo-N-[2-[[N'-[2-(cyclopropanecarbonylamino)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide is CCN/C(=N\CCNC(=O)C1CC1)NCCNC(=O)c1ccc(Br)cc1.I.
What is the InChIKey of 4-bromo-N-[2-[[N'-[2-(cyclopropanecarbonylamino)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The InChIKey is SSPHTGSYEWFNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrN5O2.HI/c1-2-20-18(23-11-9-21-16(25)13-3-4-13)24-12-10-22-17(26)14-5-7-15(19)8-6-14;/h5-8,13H,2-4,9-12H2,1H3,(H,21,25)(H,22,26)(H2,20,23,24);1H.
What are the key properties of 4-bromo-N-[2-[[N'-[2-(cyclopropanecarbonylamino)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?
4-bromo-N-[2-[[N'-[2-(cyclopropanecarbonylamino)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 552.26 g/mol, XLogP of 1.88, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[[N'-[2-(cyclopropanecarbonylamino)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111926907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).