N-[3-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide

C18H22FIN4O — CID 111233234

IUPACN-[3-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
SMILESC/N=C(\NCc1ccc(F)cc1)NCc1cccc(NC(C)=O)c1.I
InChIInChI=1S/C18H21FN4O.HI/c1-13(24)23-17-5-3-4-15(10-17)12-22-18(20-2)21-11-14-6-8-16(19)9-7-14;/h3-10H,11-12H2,1-2H3,(H,23,24)(H2,20,21,22);1H
InChIKeySZKQCOQHNDOTLP-UHFFFAOYSA-N
MW456.30 g/mol
LogP3.27
Rot. Bonds5

About N-[3-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide

N-[3-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide (PubChem CID 111233234) has the molecular formula C18H22FIN4O and a molecular weight of 456.30 g/mol. Its IUPAC name is N-[3-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
PubChem CID111233234
Molecular FormulaC18H22FIN4O
Molecular Weight456.30 g/mol
Exact Mass456.08
IUPAC NameN-[3-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
SMILESC/N=C(\NCc1ccc(F)cc1)NCc1cccc(NC(C)=O)c1.I
InChIInChI=1S/C18H21FN4O.HI/c1-13(24)23-17-5-3-4-15(10-17)12-22-18(20-2)21-11-14-6-8-16(19)9-7-14;/h3-10H,11-12H2,1-2H3,(H,23,24)(H2,20,21,22);1H
InChIKeySZKQCOQHNDOTLP-UHFFFAOYSA-N
XLogP3.27
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.30
LogP ≤ 53.27
H-Bond Donors ≤ 53
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

N-[3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]acetamide;hydroiodide
CID 110915530
N-[3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]phenyl]acetamide;hydroiodide
CID 111124880
N-[3-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111843827
N-[3-[[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]methyl]phenyl]acetamide
CID 111134733
1-[(3-bromophenyl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111232658
3-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111232758
N-[3-[[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide
CID 110941954
N-[3-[[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111876256
N-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 110970438
N-[5-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111231056
N-[3-[[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide
CID 111894617
N-[3-[[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]acetamide;hydroiodide
CID 75369581

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide?
The IUPAC name of N-[3-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide (CID 111233234) is N-[3-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide.
What is the SMILES notation for N-[3-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide?
The canonical SMILES for N-[3-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide is C/N=C(\NCc1ccc(F)cc1)NCc1cccc(NC(C)=O)c1.I.
What is the InChIKey of N-[3-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide?
The InChIKey is SZKQCOQHNDOTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O.HI/c1-13(24)23-17-5-3-4-15(10-17)12-22-18(20-2)21-11-14-6-8-16(19)9-7-14;/h3-10H,11-12H2,1-2H3,(H,23,24)(H2,20,21,22);1H.
What are the key properties of N-[3-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide?
N-[3-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide has a molecular weight of 456.30 g/mol, XLogP of 3.27, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide is sourced from PubChem (CID 111233234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).