N-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propanamide

C19H24BrN5O — CID 111193726

IUPACN-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propanamide
SMILESC/N=C(/NCCC(=O)Nc1ccc(Br)cc1C)NCCc1ccccn1
InChIInChI=1S/C19H24BrN5O/c1-14-13-15(20)6-7-17(14)25-18(26)9-12-24-19(21-2)23-11-8-16-5-3-4-10-22-16/h3-7,10,13H,8-9,11-12H2,1-2H3,(H,25,26)(H2,21,23,24)
InChIKeyKTQXDJRPWPGELE-UHFFFAOYSA-N
MW418.34 g/mol
LogP2.89
Rot. Bonds7

About N-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propanamide

N-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propanamide (PubChem CID 111193726) has the molecular formula C19H24BrN5O and a molecular weight of 418.34 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propanamide
PubChem CID111193726
Molecular FormulaC19H24BrN5O
Molecular Weight418.34 g/mol
Exact Mass417.12
IUPAC NameN-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propanamide
SMILESC/N=C(/NCCC(=O)Nc1ccc(Br)cc1C)NCCc1ccccn1
InChIInChI=1S/C19H24BrN5O/c1-14-13-15(20)6-7-17(14)25-18(26)9-12-24-19(21-2)23-11-8-16-5-3-4-10-22-16/h3-7,10,13H,8-9,11-12H2,1-2H3,(H,25,26)(H2,21,23,24)
InChIKeyKTQXDJRPWPGELE-UHFFFAOYSA-N
XLogP2.89
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.34
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111191977
N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-3-pyridin-2-ylpropanamide
CID 60610354
N-(5-methyl-2-pyridinyl)-3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propanamide
CID 111194494
N-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 109473504
N-(4-bromo-2-methylphenyl)-3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]propanamide
CID 109409714
N-(4-bromo-2-methylphenyl)-3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111385894
N-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide
CID 111629478
N-(5-bromo-2-methylphenyl)-3-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111361627
3-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-(5-bromo-2-methylphenyl)propanamide
CID 110953780
N-cyclopentyl-3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propanamide
CID 111193162
1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111604274
N-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111587580

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propanamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propanamide (CID 111193726) is N-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propanamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propanamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propanamide is C/N=C(/NCCC(=O)Nc1ccc(Br)cc1C)NCCc1ccccn1.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propanamide?
The InChIKey is KTQXDJRPWPGELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN5O/c1-14-13-15(20)6-7-17(14)25-18(26)9-12-24-19(21-2)23-11-8-16-5-3-4-10-22-16/h3-7,10,13H,8-9,11-12H2,1-2H3,(H,25,26)(H2,21,23,24).
What are the key properties of N-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propanamide?
N-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propanamide has a molecular weight of 418.34 g/mol, XLogP of 2.89, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propanamide is sourced from PubChem (CID 111193726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).