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

C17H27BrN4O2 — CID 111945095

IUPACN-(4-bromophenyl)-3-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]propanamide
SMILESCCOCCCCN/C(=N\C)NCCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C17H27BrN4O2/c1-3-24-13-5-4-11-20-17(19-2)21-12-10-16(23)22-15-8-6-14(18)7-9-15/h6-9H,3-5,10-13H2,1-2H3,(H,22,23)(H2,19,20,21)
InChIKeyISOXCXWQSNTAKS-UHFFFAOYSA-N
MW399.33 g/mol
LogP2.76
Rot. Bonds10

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

N-(4-bromophenyl)-3-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]propanamide (PubChem CID 111945095) has the molecular formula C17H27BrN4O2 and a molecular weight of 399.33 g/mol. Its IUPAC name is N-(4-bromophenyl)-3-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-3-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]propanamide
PubChem CID111945095
Molecular FormulaC17H27BrN4O2
Molecular Weight399.33 g/mol
Exact Mass398.13
IUPAC NameN-(4-bromophenyl)-3-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]propanamide
SMILESCCOCCCCN/C(=N\C)NCCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C17H27BrN4O2/c1-3-24-13-5-4-11-20-17(19-2)21-12-10-16(23)22-15-8-6-14(18)7-9-15/h6-9H,3-5,10-13H2,1-2H3,(H,22,23)(H2,19,20,21)
InChIKeyISOXCXWQSNTAKS-UHFFFAOYSA-N
XLogP2.76
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 52.76
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'}

Analyze N-(4-bromophenyl)-3-[[N-(4-ethoxybutyl)-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-(4-chlorophenyl)-4-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]butanamide
CID 111945195
N-(4-bromophenyl)-3-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]propanamide
CID 111869112
N-(4-bromophenyl)-3-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111344180
N-(5-bromo-2-methylphenyl)-2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]acetamide
CID 111222961
N-(4-bromophenyl)-3-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]propanamide;hydroiodide
CID 110959394
1-(4-ethoxybutyl)-3-(3-ethoxypropyl)-2-methylguanidine
CID 111222873
N-[4-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111221838
N-(4-bromophenyl)-3-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]propanamide
CID 110976867
N-[4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111406250
1-(4-ethoxybutyl)-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111946295
1-[(5-bromo-2-fluorophenyl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111946153
N-(4-bromophenyl)-3-[[N-ethyl-N'-(2-methoxyethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 110942887

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-3-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]propanamide?
The IUPAC name of N-(4-bromophenyl)-3-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]propanamide (CID 111945095) is N-(4-bromophenyl)-3-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]propanamide.
What is the SMILES notation for N-(4-bromophenyl)-3-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]propanamide?
The canonical SMILES for N-(4-bromophenyl)-3-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]propanamide is CCOCCCCN/C(=N\C)NCCC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-3-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]propanamide?
The InChIKey is ISOXCXWQSNTAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN4O2/c1-3-24-13-5-4-11-20-17(19-2)21-12-10-16(23)22-15-8-6-14(18)7-9-15/h6-9H,3-5,10-13H2,1-2H3,(H,22,23)(H2,19,20,21).
What are the key properties of N-(4-bromophenyl)-3-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]propanamide?
N-(4-bromophenyl)-3-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]propanamide has a molecular weight of 399.33 g/mol, XLogP of 2.76, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-3-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]propanamide is sourced from PubChem (CID 111945095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).