N-(5-bromo-2-methylphenyl)-3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanamide;hydroiodide

C17H28BrIN4O — CID 111178327

IUPACN-(5-bromo-2-methylphenyl)-3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CC(C)C)NCCC(=O)Nc1cc(Br)ccc1C.I
InChIInChI=1S/C17H27BrN4O.HI/c1-5-19-17(21-11-12(2)3)20-9-8-16(23)22-15-10-14(18)7-6-13(15)4;/h6-7,10,12H,5,8-9,11H2,1-4H3,(H,22,23)(H2,19,20,21);1H
InChIKeyCKWUMWOKOLJQSC-UHFFFAOYSA-N
MW511.25 g/mol
LogP3.92
Rot. Bonds7

About N-(5-bromo-2-methylphenyl)-3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanamide;hydroiodide

N-(5-bromo-2-methylphenyl)-3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111178327) has the molecular formula C17H28BrIN4O and a molecular weight of 511.25 g/mol. Its IUPAC name is N-(5-bromo-2-methylphenyl)-3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-(5-bromo-2-methylphenyl)-3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111178327
Molecular FormulaC17H28BrIN4O
Molecular Weight511.25 g/mol
Exact Mass510.05
IUPAC NameN-(5-bromo-2-methylphenyl)-3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CC(C)C)NCCC(=O)Nc1cc(Br)ccc1C.I
InChIInChI=1S/C17H27BrN4O.HI/c1-5-19-17(21-11-12(2)3)20-9-8-16(23)22-15-10-14(18)7-6-13(15)4;/h6-7,10,12H,5,8-9,11H2,1-4H3,(H,22,23)(H2,19,20,21);1H
InChIKeyCKWUMWOKOLJQSC-UHFFFAOYSA-N
XLogP3.92
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.25
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-[bis(ethylamino)methylideneamino]-N-(5-bromo-2-methylphenyl)acetamide;hydroiodide
CID 110926492
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CID 94819863
N-(5-bromo-2-methylphenyl)-3-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]propanamide
CID 109432003
N-(5-bromo-2-methylphenyl)-3-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]propanamide
CID 111708371
N-(5-bromo-2-methylphenyl)-3-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
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N-(5-bromo-2-methylphenyl)-2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 110944549
N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanamide
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N-(4-bromo-2-methylphenyl)-3-[(N'-butyl-N-ethylcarbamimidoyl)amino]propanamide
CID 111152026
N-(5-bromo-2-methylphenyl)-2-[[ethylamino-(prop-2-ynylamino)methylidene]amino]acetamide;hydroiodide
CID 111848758
3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111180452
(2S)-2-amino-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-4-methylpentanamide
CID 119764254
N-(5-bromo-2-methylphenyl)-2-[[(tert-butylamino)-(ethylamino)methylidene]amino]acetamide
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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-methylphenyl)-3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-(5-bromo-2-methylphenyl)-3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanamide;hydroiodide (CID 111178327) is N-(5-bromo-2-methylphenyl)-3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-(5-bromo-2-methylphenyl)-3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-(5-bromo-2-methylphenyl)-3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanamide;hydroiodide is CCN/C(=N\CC(C)C)NCCC(=O)Nc1cc(Br)ccc1C.I.
What is the InChIKey of N-(5-bromo-2-methylphenyl)-3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is CKWUMWOKOLJQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN4O.HI/c1-5-19-17(21-11-12(2)3)20-9-8-16(23)22-15-10-14(18)7-6-13(15)4;/h6-7,10,12H,5,8-9,11H2,1-4H3,(H,22,23)(H2,19,20,21);1H.
What are the key properties of N-(5-bromo-2-methylphenyl)-3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanamide;hydroiodide?
N-(5-bromo-2-methylphenyl)-3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 511.25 g/mol, XLogP of 3.92, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-methylphenyl)-3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111178327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).