N-(5-bromo-2-methylphenyl)-3-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]propanamide

C16H25BrN4O2 — CID 111236631

IUPACN-(5-bromo-2-methylphenyl)-3-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]propanamide
SMILESC/N=C(/NCCC(=O)Nc1cc(Br)ccc1C)NC(C)COC
InChIInChI=1S/C16H25BrN4O2/c1-11-5-6-13(17)9-14(11)21-15(22)7-8-19-16(18-3)20-12(2)10-23-4/h5-6,9,12H,7-8,10H2,1-4H3,(H,21,22)(H2,18,19,20)
InChIKeyRHROMAXNNJNNRP-UHFFFAOYSA-N
MW385.31 g/mol
LogP2.29
Rot. Bonds7

About N-(5-bromo-2-methylphenyl)-3-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]propanamide

N-(5-bromo-2-methylphenyl)-3-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]propanamide (PubChem CID 111236631) has the molecular formula C16H25BrN4O2 and a molecular weight of 385.31 g/mol. Its IUPAC name is N-(5-bromo-2-methylphenyl)-3-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-(5-bromo-2-methylphenyl)-3-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]propanamide
PubChem CID111236631
Molecular FormulaC16H25BrN4O2
Molecular Weight385.31 g/mol
Exact Mass384.12
IUPAC NameN-(5-bromo-2-methylphenyl)-3-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]propanamide
SMILESC/N=C(/NCCC(=O)Nc1cc(Br)ccc1C)NC(C)COC
InChIInChI=1S/C16H25BrN4O2/c1-11-5-6-13(17)9-14(11)21-15(22)7-8-19-16(18-3)20-12(2)10-23-4/h5-6,9,12H,7-8,10H2,1-4H3,(H,21,22)(H2,18,19,20)
InChIKeyRHROMAXNNJNNRP-UHFFFAOYSA-N
XLogP2.29
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.31
LogP ≤ 52.29
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'}

Analyze N-(5-bromo-2-methylphenyl)-3-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(5-bromo-2-methylphenyl)-2-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]acetamide;hydroiodide
CID 110944547
N-(3-chloro-2-methylphenyl)-3-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111237412
N-(5-bromo-2-methylphenyl)-3-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]propanamide
CID 111870527
3-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-(5-bromo-2-methylphenyl)propanamide
CID 110953780
N-(5-bromo-2-methylphenyl)-3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]propanamide;hydroiodide
CID 110981730
N-(5-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111244718
N-(4-bromo-2-methylphenyl)-3-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]propanamide;hydroiodide
CID 111234464
(2R)-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-2-methylbutanamide
CID 94819863
1-(5-bromo-2-methylphenyl)-3-(1-methoxypropan-2-yl)thiourea
CID 113224049
N-(5-bromo-2-methylphenyl)-3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111178327
N-(5-bromo-2-methylphenyl)-3-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]propanamide
CID 111259161
N-(5-bromo-2-methylphenyl)-3-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111361627

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-methylphenyl)-3-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]propanamide?
The IUPAC name of N-(5-bromo-2-methylphenyl)-3-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]propanamide (CID 111236631) is N-(5-bromo-2-methylphenyl)-3-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]propanamide.
What is the SMILES notation for N-(5-bromo-2-methylphenyl)-3-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]propanamide?
The canonical SMILES for N-(5-bromo-2-methylphenyl)-3-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]propanamide is C/N=C(/NCCC(=O)Nc1cc(Br)ccc1C)NC(C)COC.
What is the InChIKey of N-(5-bromo-2-methylphenyl)-3-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]propanamide?
The InChIKey is RHROMAXNNJNNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN4O2/c1-11-5-6-13(17)9-14(11)21-15(22)7-8-19-16(18-3)20-12(2)10-23-4/h5-6,9,12H,7-8,10H2,1-4H3,(H,21,22)(H2,18,19,20).
What are the key properties of N-(5-bromo-2-methylphenyl)-3-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]propanamide?
N-(5-bromo-2-methylphenyl)-3-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]propanamide has a molecular weight of 385.31 g/mol, XLogP of 2.29, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-methylphenyl)-3-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]propanamide is sourced from PubChem (CID 111236631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).