N-(5-bromo-2-methylphenyl)-2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide

C18H28BrIN4O2 — CID 111390886

IUPACN-(5-bromo-2-methylphenyl)-2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCCCOCC1CC1)NCC(=O)Nc1cc(Br)ccc1C.I
InChIInChI=1S/C18H27BrN4O2.HI/c1-13-4-7-15(19)10-16(13)23-17(24)11-22-18(20-2)21-8-3-9-25-12-14-5-6-14;/h4,7,10,14H,3,5-6,8-9,11-12H2,1-2H3,(H,23,24)(H2,20,21,22);1H
InChIKeyXPIGRRBJTLTPDX-UHFFFAOYSA-N
MW539.26 g/mol
LogP3.30
Rot. Bonds9

About N-(5-bromo-2-methylphenyl)-2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide

N-(5-bromo-2-methylphenyl)-2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111390886) has the molecular formula C18H28BrIN4O2 and a molecular weight of 539.26 g/mol. Its IUPAC name is N-(5-bromo-2-methylphenyl)-2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-(5-bromo-2-methylphenyl)-2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111390886
Molecular FormulaC18H28BrIN4O2
Molecular Weight539.26 g/mol
Exact Mass538.04
IUPAC NameN-(5-bromo-2-methylphenyl)-2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCCCOCC1CC1)NCC(=O)Nc1cc(Br)ccc1C.I
InChIInChI=1S/C18H27BrN4O2.HI/c1-13-4-7-15(19)10-16(13)23-17(24)11-22-18(20-2)21-8-3-9-25-12-14-5-6-14;/h4,7,10,14H,3,5-6,8-9,11-12H2,1-2H3,(H,23,24)(H2,20,21,22);1H
InChIKeyXPIGRRBJTLTPDX-UHFFFAOYSA-N
XLogP3.30
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.26
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze N-(5-bromo-2-methylphenyl)-2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide 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-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]acetamide
CID 111222961
N-(5-bromo-2-methylphenyl)-3-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]propanamide
CID 111870527
2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide
CID 111391361
N-(5-bromo-2-methylphenyl)-2-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 119132968
1-[(3-bromophenyl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111391340
N-(5-bromo-2-methylphenyl)-2-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]acetamide;hydroiodide
CID 110944547
N-(5-bromo-2-methylphenyl)-2-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111890870
1-[(5-bromo-2-methoxyphenyl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 111391627
N-(5-bromo-2-methylphenyl)-2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111902116
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[3-(4-methylphenoxy)propyl]guanidine;hydroiodide
CID 111390854
N-(5-bromo-2-methylphenyl)-2-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide
CID 119143468
1-[3-(cyclopropylmethoxy)propyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
CID 111391352

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-methylphenyl)-2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-(5-bromo-2-methylphenyl)-2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide (CID 111390886) is N-(5-bromo-2-methylphenyl)-2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-(5-bromo-2-methylphenyl)-2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-(5-bromo-2-methylphenyl)-2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide is C/N=C(\NCCCOCC1CC1)NCC(=O)Nc1cc(Br)ccc1C.I.
What is the InChIKey of N-(5-bromo-2-methylphenyl)-2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is XPIGRRBJTLTPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN4O2.HI/c1-13-4-7-15(19)10-16(13)23-17(24)11-22-18(20-2)21-8-3-9-25-12-14-5-6-14;/h4,7,10,14H,3,5-6,8-9,11-12H2,1-2H3,(H,23,24)(H2,20,21,22);1H.
What are the key properties of N-(5-bromo-2-methylphenyl)-2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
N-(5-bromo-2-methylphenyl)-2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 539.26 g/mol, XLogP of 3.30, 9 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)-2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111390886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).