N-(4-bromophenyl)-3-[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]propanamide;hydroiodide

C19H32BrIN4O2 — CID 111711880

IUPACN-(4-bromophenyl)-3-[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESCCCC(CCO)C/N=C(\NCC)NCCC(=O)Nc1ccc(Br)cc1.I
InChIInChI=1S/C19H31BrN4O2.HI/c1-3-5-15(11-13-25)14-23-19(21-4-2)22-12-10-18(26)24-17-8-6-16(20)7-9-17;/h6-9,15,25H,3-5,10-14H2,1-2H3,(H,24,26)(H2,21,22,23);1H
InChIKeyFUFKNGGKVXAGJY-UHFFFAOYSA-N
MW555.30 g/mol
LogP3.75
Rot. Bonds11

About N-(4-bromophenyl)-3-[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]propanamide;hydroiodide

N-(4-bromophenyl)-3-[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111711880) has the molecular formula C19H32BrIN4O2 and a molecular weight of 555.30 g/mol. Its IUPAC name is N-(4-bromophenyl)-3-[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-(4-bromophenyl)-3-[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111711880
Molecular FormulaC19H32BrIN4O2
Molecular Weight555.30 g/mol
Exact Mass554.08
IUPAC NameN-(4-bromophenyl)-3-[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESCCCC(CCO)C/N=C(\NCC)NCCC(=O)Nc1ccc(Br)cc1.I
InChIInChI=1S/C19H31BrN4O2.HI/c1-3-5-15(11-13-25)14-23-19(21-4-2)22-12-10-18(26)24-17-8-6-16(20)7-9-17;/h6-9,15,25H,3-5,10-14H2,1-2H3,(H,24,26)(H2,21,22,23);1H
InChIKeyFUFKNGGKVXAGJY-UHFFFAOYSA-N
XLogP3.75
TPSA85.75 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.30
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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

3-[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111712102
N-(4-bromophenyl)-3-[[N-ethyl-N'-(2-methoxyethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 110942887
3-[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111711938
N-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111712788
N-(4-bromophenyl)-3-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]propanamide
CID 110976867
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111712226
N-(5-bromo-2-methylphenyl)-3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111178327
N-(5-bromo-2-methylphenyl)-2-[[ethylamino-[2-(2-hydroxyethyl)pentylamino]methylidene]amino]acetamide;hydroiodide
CID 111713186
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(3-methylsulfonylpropyl)guanidine
CID 111713151
N-butan-2-yl-3-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111714842
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111712441
N-benzyl-3-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]propanamide
CID 111715438

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-3-[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-(4-bromophenyl)-3-[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]propanamide;hydroiodide (CID 111711880) is N-(4-bromophenyl)-3-[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-(4-bromophenyl)-3-[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-(4-bromophenyl)-3-[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]propanamide;hydroiodide is CCCC(CCO)C/N=C(\NCC)NCCC(=O)Nc1ccc(Br)cc1.I.
What is the InChIKey of N-(4-bromophenyl)-3-[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is FUFKNGGKVXAGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31BrN4O2.HI/c1-3-5-15(11-13-25)14-23-19(21-4-2)22-12-10-18(26)24-17-8-6-16(20)7-9-17;/h6-9,15,25H,3-5,10-14H2,1-2H3,(H,24,26)(H2,21,22,23);1H.
What are the key properties of N-(4-bromophenyl)-3-[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]propanamide;hydroiodide?
N-(4-bromophenyl)-3-[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 555.30 g/mol, XLogP of 3.75, 11 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-3-[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111711880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).