N-(4-bromophenyl)-3-[(N'-hexylcarbamimidoyl)amino]propanamide

C16H25BrN4O — CID 111076869

IUPACN-(4-bromophenyl)-3-[(N'-hexylcarbamimidoyl)amino]propanamide
SMILESCCCCCC/N=C(\N)NCCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C16H25BrN4O/c1-2-3-4-5-11-19-16(18)20-12-10-15(22)21-14-8-6-13(17)7-9-14/h6-9H,2-5,10-12H2,1H3,(H,21,22)(H3,18,19,20)
InChIKeyADIQPUVBQIEGDM-UHFFFAOYSA-N
MW369.31 g/mol
LogP3.26
Rot. Bonds9

About N-(4-bromophenyl)-3-[(N'-hexylcarbamimidoyl)amino]propanamide

N-(4-bromophenyl)-3-[(N'-hexylcarbamimidoyl)amino]propanamide (PubChem CID 111076869) has the molecular formula C16H25BrN4O and a molecular weight of 369.31 g/mol. Its IUPAC name is N-(4-bromophenyl)-3-[(N'-hexylcarbamimidoyl)amino]propanamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-3-[(N'-hexylcarbamimidoyl)amino]propanamide
PubChem CID111076869
Molecular FormulaC16H25BrN4O
Molecular Weight369.31 g/mol
Exact Mass368.12
IUPAC NameN-(4-bromophenyl)-3-[(N'-hexylcarbamimidoyl)amino]propanamide
SMILESCCCCCC/N=C(\N)NCCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C16H25BrN4O/c1-2-3-4-5-11-19-16(18)20-12-10-15(22)21-14-8-6-13(17)7-9-14/h6-9H,2-5,10-12H2,1H3,(H,21,22)(H3,18,19,20)
InChIKeyADIQPUVBQIEGDM-UHFFFAOYSA-N
XLogP3.26
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.31
LogP ≤ 53.26
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'}

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Related Compounds

N-(4-bromo-2-methylphenyl)-3-[(N'-butylcarbamimidoyl)amino]propanamide;hydroiodide
CID 111092341
4-bromo-N-[2-[(N'-butylcarbamimidoyl)amino]ethyl]benzamide
CID 111075523
3-[(N'-butylcarbamimidoyl)amino]-N-propylpropanamide
CID 111077863
3-[[amino-(2-phenylethylamino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide
CID 111076856
N-(4-bromophenyl)-3-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]propanamide
CID 110976867
methyl 3-[(N'-octylcarbamimidoyl)amino]propanoate;hydroiodide
CID 111063886
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
N-cyclopentyl-3-[(N'-octylcarbamimidoyl)amino]propanamide
CID 111079277
N-(4-bromophenyl)-3-[[N-ethyl-N'-(2-methoxyethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 110942887
N-[3-(4-bromoanilino)-3-oxopropyl]-4-(methylamino)butanamide;hydrochloride
CID 119739124
3-[(4-bromophenyl)carbamoylamino]-N-(3,4-dimethylphenyl)propanamide
CID 55765106
3-amino-N-[3-(4-bromoanilino)-3-oxopropyl]butanamide
CID 119739151

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-3-[(N'-hexylcarbamimidoyl)amino]propanamide?
The IUPAC name of N-(4-bromophenyl)-3-[(N'-hexylcarbamimidoyl)amino]propanamide (CID 111076869) is N-(4-bromophenyl)-3-[(N'-hexylcarbamimidoyl)amino]propanamide.
What is the SMILES notation for N-(4-bromophenyl)-3-[(N'-hexylcarbamimidoyl)amino]propanamide?
The canonical SMILES for N-(4-bromophenyl)-3-[(N'-hexylcarbamimidoyl)amino]propanamide is CCCCCC/N=C(\N)NCCC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-3-[(N'-hexylcarbamimidoyl)amino]propanamide?
The InChIKey is ADIQPUVBQIEGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN4O/c1-2-3-4-5-11-19-16(18)20-12-10-15(22)21-14-8-6-13(17)7-9-14/h6-9H,2-5,10-12H2,1H3,(H,21,22)(H3,18,19,20).
What are the key properties of N-(4-bromophenyl)-3-[(N'-hexylcarbamimidoyl)amino]propanamide?
N-(4-bromophenyl)-3-[(N'-hexylcarbamimidoyl)amino]propanamide has a molecular weight of 369.31 g/mol, XLogP of 3.26, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-3-[(N'-hexylcarbamimidoyl)amino]propanamide is sourced from PubChem (CID 111076869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).