N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide

C18H29FIN5O2 — CID 111385169

IUPACN-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
SMILESC/N=C(/NCCNC(=O)Cc1ccc(F)cc1)NCC(=O)NC(C)(C)C.I
InChIInChI=1S/C18H28FN5O2.HI/c1-18(2,3)24-16(26)12-23-17(20-4)22-10-9-21-15(25)11-13-5-7-14(19)8-6-13;/h5-8H,9-12H2,1-4H3,(H,21,25)(H,24,26)(H2,20,22,23);1H
InChIKeyIBYLWAMWWBNASQ-UHFFFAOYSA-N
MW493.37 g/mol
LogP1.18
Rot. Bonds7

About N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide

N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide (PubChem CID 111385169) has the molecular formula C18H29FIN5O2 and a molecular weight of 493.37 g/mol. Its IUPAC name is N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
PubChem CID111385169
Molecular FormulaC18H29FIN5O2
Molecular Weight493.37 g/mol
Exact Mass493.14
IUPAC NameN-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
SMILESC/N=C(/NCCNC(=O)Cc1ccc(F)cc1)NCC(=O)NC(C)(C)C.I
InChIInChI=1S/C18H28FN5O2.HI/c1-18(2,3)24-16(26)12-23-17(20-4)22-10-9-21-15(25)11-13-5-7-14(19)8-6-13;/h5-8H,9-12H2,1-4H3,(H,21,25)(H,24,26)(H2,20,22,23);1H
InChIKeyIBYLWAMWWBNASQ-UHFFFAOYSA-N
XLogP1.18
TPSA94.62 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.37
LogP ≤ 51.18
H-Bond Donors ≤ 54
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'}

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Related Compounds

N-tert-butyl-2-[[N-[2-(2,4-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111786642
2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 110978082
2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]acetamide
CID 111135561
N-tert-butyl-2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111362723
N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 111385668
N-tert-butyl-2-[[N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111382972
N-tert-butyl-2-[[N-[(3-fluoro-4-hydroxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111797343
2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 110948847
2-[[N-[2-[benzyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
CID 111385049
2-[[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
CID 111750010
N-[3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111385517
2-(4-fluorophenyl)-N-[2-[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide
CID 111310924

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide?
The IUPAC name of N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide (CID 111385169) is N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide.
What is the SMILES notation for N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide?
The canonical SMILES for N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide is C/N=C(/NCCNC(=O)Cc1ccc(F)cc1)NCC(=O)NC(C)(C)C.I.
What is the InChIKey of N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide?
The InChIKey is IBYLWAMWWBNASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN5O2.HI/c1-18(2,3)24-16(26)12-23-17(20-4)22-10-9-21-15(25)11-13-5-7-14(19)8-6-13;/h5-8H,9-12H2,1-4H3,(H,21,25)(H,24,26)(H2,20,22,23);1H.
What are the key properties of N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide?
N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide has a molecular weight of 493.37 g/mol, XLogP of 1.18, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide is sourced from PubChem (CID 111385169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).