2-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide

C20H26FIN4O — CID 110950611

IUPAC2-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
SMILESC/N=C(/NCC(Cc1ccc(F)cc1)C(N)=O)N(C)Cc1ccccc1.I
InChIInChI=1S/C20H25FN4O.HI/c1-23-20(25(2)14-16-6-4-3-5-7-16)24-13-17(19(22)26)12-15-8-10-18(21)11-9-15;/h3-11,17H,12-14H2,1-2H3,(H2,22,26)(H,23,24);1H
InChIKeyDUCSOUWWINBABX-UHFFFAOYSA-N
MW484.36 g/mol
LogP2.80
Rot. Bonds7

About 2-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide

2-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide (PubChem CID 110950611) has the molecular formula C20H26FIN4O and a molecular weight of 484.36 g/mol. Its IUPAC name is 2-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide.

Molecular Properties

Compound Name2-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
PubChem CID110950611
Molecular FormulaC20H26FIN4O
Molecular Weight484.36 g/mol
Exact Mass484.11
IUPAC Name2-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
SMILESC/N=C(/NCC(Cc1ccc(F)cc1)C(N)=O)N(C)Cc1ccccc1.I
InChIInChI=1S/C20H25FN4O.HI/c1-23-20(25(2)14-16-6-4-3-5-7-16)24-13-17(19(22)26)12-15-8-10-18(21)11-9-15;/h3-11,17H,12-14H2,1-2H3,(H2,22,26)(H,23,24);1H
InChIKeyDUCSOUWWINBABX-UHFFFAOYSA-N
XLogP2.80
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.36
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 110951200
N-[2-[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111306707
2-[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111306799
2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111326531
2-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 110959617
2-[[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111677762
N-[2-[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111307634
(2S)-2-[(4-fluorophenyl)methyl]-3-[[(2S)-2-phenylbutanoyl]amino]propanamide
CID 95583434
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111306587
2-[(4-fluorophenyl)methyl]-3-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]propanamide;hydroiodide
CID 111263796
1-[(4-fluorophenyl)methyl]-1,2,3-trimethylguanidine;hydroiodide
CID 111306530
2-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111868264

Frequently Asked Questions

What is the IUPAC name of 2-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide?
The IUPAC name of 2-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide (CID 110950611) is 2-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide.
What is the SMILES notation for 2-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide?
The canonical SMILES for 2-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide is C/N=C(/NCC(Cc1ccc(F)cc1)C(N)=O)N(C)Cc1ccccc1.I.
What is the InChIKey of 2-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide?
The InChIKey is DUCSOUWWINBABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O.HI/c1-23-20(25(2)14-16-6-4-3-5-7-16)24-13-17(19(22)26)12-15-8-10-18(21)11-9-15;/h3-11,17H,12-14H2,1-2H3,(H2,22,26)(H,23,24);1H.
What are the key properties of 2-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide?
2-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide has a molecular weight of 484.36 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide is sourced from PubChem (CID 110950611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).