N-(5-bromo-2-methylphenyl)-3-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]propanamide

C19H26BrN5O2 — CID 109432003

IUPACN-(5-bromo-2-methylphenyl)-3-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]propanamide
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)NCCC(=O)Nc1cc(Br)ccc1C
InChIInChI=1S/C19H26BrN5O2/c1-5-21-19(23-11-18-24-13(3)14(4)27-18)22-9-8-17(26)25-16-10-15(20)7-6-12(16)2/h6-7,10H,5,8-9,11H2,1-4H3,(H,25,26)(H2,21,22,23)
InChIKeyPMFROENLJPOYOS-UHFFFAOYSA-N
MW436.35 g/mol
LogP3.45
Rot. Bonds7

About N-(5-bromo-2-methylphenyl)-3-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]propanamide

N-(5-bromo-2-methylphenyl)-3-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]propanamide (PubChem CID 109432003) has the molecular formula C19H26BrN5O2 and a molecular weight of 436.35 g/mol. Its IUPAC name is N-(5-bromo-2-methylphenyl)-3-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-(5-bromo-2-methylphenyl)-3-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]propanamide
PubChem CID109432003
Molecular FormulaC19H26BrN5O2
Molecular Weight436.35 g/mol
Exact Mass435.13
IUPAC NameN-(5-bromo-2-methylphenyl)-3-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]propanamide
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)NCCC(=O)Nc1cc(Br)ccc1C
InChIInChI=1S/C19H26BrN5O2/c1-5-21-19(23-11-18-24-13(3)14(4)27-18)22-9-8-17(26)25-16-10-15(20)7-6-12(16)2/h6-7,10H,5,8-9,11H2,1-4H3,(H,25,26)(H2,21,22,23)
InChIKeyPMFROENLJPOYOS-UHFFFAOYSA-N
XLogP3.45
TPSA91.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.35
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(5-bromo-2-methylphenyl)-3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111178327
N-(5-bromo-2-methylphenyl)-3-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]propanamide
CID 111708371
1-[2-(6-bromonaphthalen-2-yl)oxyethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109429425
3-bromo-N-[3-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 109431538
1-[2-(4-bromophenoxy)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109431561
1-[2-(4-bromophenoxy)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109431560
1-[2-(3-bromophenoxy)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109430423
2-[bis(ethylamino)methylideneamino]-N-(5-bromo-2-methylphenyl)acetamide;hydroiodide
CID 110926492
3-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 109428698
N-(4-bromo-2-methylphenyl)-3-[(N'-butyl-N-ethylcarbamimidoyl)amino]propanamide
CID 111152026
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(3,5-dimethylphenyl)ethyl]-3-ethylguanidine
CID 111649358
N-[2-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111928557

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-methylphenyl)-3-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]propanamide?
The IUPAC name of N-(5-bromo-2-methylphenyl)-3-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]propanamide (CID 109432003) is N-(5-bromo-2-methylphenyl)-3-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]propanamide.
What is the SMILES notation for N-(5-bromo-2-methylphenyl)-3-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]propanamide?
The canonical SMILES for N-(5-bromo-2-methylphenyl)-3-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]propanamide is CCN/C(=N\Cc1nc(C)c(C)o1)NCCC(=O)Nc1cc(Br)ccc1C.
What is the InChIKey of N-(5-bromo-2-methylphenyl)-3-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]propanamide?
The InChIKey is PMFROENLJPOYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrN5O2/c1-5-21-19(23-11-18-24-13(3)14(4)27-18)22-9-8-17(26)25-16-10-15(20)7-6-12(16)2/h6-7,10H,5,8-9,11H2,1-4H3,(H,25,26)(H2,21,22,23).
What are the key properties of N-(5-bromo-2-methylphenyl)-3-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]propanamide?
N-(5-bromo-2-methylphenyl)-3-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]propanamide has a molecular weight of 436.35 g/mol, XLogP of 3.45, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-methylphenyl)-3-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]propanamide is sourced from PubChem (CID 109432003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).