N-[2-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide

C17H26BrFN4O — CID 111604302

IUPACN-[2-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
SMILESC/N=C(/NCCCc1ccc(Br)cc1F)NCCNC(=O)C(C)C
InChIInChI=1S/C17H26BrFN4O/c1-12(2)16(24)21-9-10-23-17(20-3)22-8-4-5-13-6-7-14(18)11-15(13)19/h6-7,11-12H,4-5,8-10H2,1-3H3,(H,21,24)(H2,20,22,23)
InChIKeyBDGJJJJTNGMAAB-UHFFFAOYSA-N
MW401.32 g/mol
LogP2.46
Rot. Bonds8

About N-[2-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide

N-[2-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide (PubChem CID 111604302) has the molecular formula C17H26BrFN4O and a molecular weight of 401.32 g/mol. Its IUPAC name is N-[2-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
PubChem CID111604302
Molecular FormulaC17H26BrFN4O
Molecular Weight401.32 g/mol
Exact Mass400.13
IUPAC NameN-[2-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
SMILESC/N=C(/NCCCc1ccc(Br)cc1F)NCCNC(=O)C(C)C
InChIInChI=1S/C17H26BrFN4O/c1-12(2)16(24)21-9-10-23-17(20-3)22-8-4-5-13-6-7-14(18)11-15(13)19/h6-7,11-12H,4-5,8-10H2,1-3H3,(H,21,24)(H2,20,22,23)
InChIKeyBDGJJJJTNGMAAB-UHFFFAOYSA-N
XLogP2.46
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.32
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-[2-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide 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

1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-propan-2-ylguanidine
CID 111792013
methyl 3-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111604278
1-[3-(4-bromo-2-fluorophenyl)propyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 111604122
methyl 3-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111604277
3-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111604248
1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111604417
1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111604274
1-[3-(4-bromo-2-fluorophenyl)propyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine
CID 111604053
1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111604176
1-[3-(4-bromo-2-fluorophenyl)propyl]-3-[(4-cyanophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111604380
1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111604258
1-[3-(4-bromo-2-fluorophenyl)propyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111604313

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide?
The IUPAC name of N-[2-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide (CID 111604302) is N-[2-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide?
The canonical SMILES for N-[2-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide is C/N=C(/NCCCc1ccc(Br)cc1F)NCCNC(=O)C(C)C.
What is the InChIKey of N-[2-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide?
The InChIKey is BDGJJJJTNGMAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrFN4O/c1-12(2)16(24)21-9-10-23-17(20-3)22-8-4-5-13-6-7-14(18)11-15(13)19/h6-7,11-12H,4-5,8-10H2,1-3H3,(H,21,24)(H2,20,22,23).
What are the key properties of N-[2-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide?
N-[2-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide has a molecular weight of 401.32 g/mol, XLogP of 2.46, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide is sourced from PubChem (CID 111604302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).