N-[2-[[N'-[2-(5-bromo-2-methylanilino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide

C18H26BrN5O2 — CID 111928144

IUPACN-[2-[[N'-[2-(5-bromo-2-methylanilino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
SMILESCCN/C(=N\CC(=O)Nc1cc(Br)ccc1C)NCCNC(=O)C1CC1
InChIInChI=1S/C18H26BrN5O2/c1-3-20-18(22-9-8-21-17(26)13-5-6-13)23-11-16(25)24-15-10-14(19)7-4-12(15)2/h4,7,10,13H,3,5-6,8-9,11H2,1-2H3,(H,21,26)(H,24,25)(H2,20,22,23)
InChIKeyKHXSNRUJOMYJGK-UHFFFAOYSA-N
MW424.34 g/mol
LogP1.78
Rot. Bonds8

About N-[2-[[N'-[2-(5-bromo-2-methylanilino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide

N-[2-[[N'-[2-(5-bromo-2-methylanilino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide (PubChem CID 111928144) has the molecular formula C18H26BrN5O2 and a molecular weight of 424.34 g/mol. Its IUPAC name is N-[2-[[N'-[2-(5-bromo-2-methylanilino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[[N'-[2-(5-bromo-2-methylanilino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
PubChem CID111928144
Molecular FormulaC18H26BrN5O2
Molecular Weight424.34 g/mol
Exact Mass423.13
IUPAC NameN-[2-[[N'-[2-(5-bromo-2-methylanilino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
SMILESCCN/C(=N\CC(=O)Nc1cc(Br)ccc1C)NCCNC(=O)C1CC1
InChIInChI=1S/C18H26BrN5O2/c1-3-20-18(22-9-8-21-17(26)13-5-6-13)23-11-16(25)24-15-10-14(19)7-4-12(15)2/h4,7,10,13H,3,5-6,8-9,11H2,1-2H3,(H,21,26)(H,24,25)(H2,20,22,23)
InChIKeyKHXSNRUJOMYJGK-UHFFFAOYSA-N
XLogP1.78
TPSA94.62 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.34
LogP ≤ 51.78
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'}

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Related Compounds

2-[bis(ethylamino)methylideneamino]-N-(5-bromo-2-methylphenyl)acetamide;hydroiodide
CID 110926492
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CID 111848758
N-(5-bromo-2-methylphenyl)-2-[[(tert-butylamino)-(ethylamino)methylidene]amino]acetamide
CID 110965742
N-(5-bromo-2-methylphenyl)-2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 110944549
N-(5-bromo-2-methylphenyl)-2-[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]acetamide;hydroiodide
CID 111611749
N-(5-bromo-2-methylphenyl)-2-[[[(2,2-diethyl-4-hydroxybutyl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111716675
N-(5-bromo-2-methylphenyl)-2-[[ethylamino-[2-(2-hydroxyethyl)pentylamino]methylidene]amino]acetamide;hydroiodide
CID 111713186
4-bromo-N-[2-[[N'-[2-(cyclopropanecarbonylamino)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111926907
N-(5-bromo-2-methylphenyl)-3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111178327
N-[2-[[N'-[[1-(3-bromophenyl)cyclopropyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111572637
N-(5-bromo-2-methylphenyl)-3-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111261722
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]cyclopropanecarboxamide
CID 27781440

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-[2-(5-bromo-2-methylanilino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[[N'-[2-(5-bromo-2-methylanilino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide (CID 111928144) is N-[2-[[N'-[2-(5-bromo-2-methylanilino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[[N'-[2-(5-bromo-2-methylanilino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[[N'-[2-(5-bromo-2-methylanilino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide is CCN/C(=N\CC(=O)Nc1cc(Br)ccc1C)NCCNC(=O)C1CC1.
What is the InChIKey of N-[2-[[N'-[2-(5-bromo-2-methylanilino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
The InChIKey is KHXSNRUJOMYJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrN5O2/c1-3-20-18(22-9-8-21-17(26)13-5-6-13)23-11-16(25)24-15-10-14(19)7-4-12(15)2/h4,7,10,13H,3,5-6,8-9,11H2,1-2H3,(H,21,26)(H,24,25)(H2,20,22,23).
What are the key properties of N-[2-[[N'-[2-(5-bromo-2-methylanilino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
N-[2-[[N'-[2-(5-bromo-2-methylanilino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide has a molecular weight of 424.34 g/mol, XLogP of 1.78, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-[2-(5-bromo-2-methylanilino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide is sourced from PubChem (CID 111928144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).