N-cyclohexyl-2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide

C18H28FIN4O — CID 111396468

IUPACN-cyclohexyl-2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(/NCCc1cccc(F)c1)NCC(=O)NC1CCCCC1.I
InChIInChI=1S/C18H27FN4O.HI/c1-20-18(21-11-10-14-6-5-7-15(19)12-14)22-13-17(24)23-16-8-3-2-4-9-16;/h5-7,12,16H,2-4,8-11,13H2,1H3,(H,23,24)(H2,20,21,22);1H
InChIKeyQABPFAAFIQGIPQ-UHFFFAOYSA-N
MW462.35 g/mol
LogP2.60
Rot. Bonds6

About N-cyclohexyl-2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide

N-cyclohexyl-2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111396468) has the molecular formula C18H28FIN4O and a molecular weight of 462.35 g/mol. Its IUPAC name is N-cyclohexyl-2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111396468
Molecular FormulaC18H28FIN4O
Molecular Weight462.35 g/mol
Exact Mass462.13
IUPAC NameN-cyclohexyl-2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(/NCCc1cccc(F)c1)NCC(=O)NC1CCCCC1.I
InChIInChI=1S/C18H27FN4O.HI/c1-20-18(21-11-10-14-6-5-7-15(19)12-14)22-13-17(24)23-16-8-3-2-4-9-16;/h5-7,12,16H,2-4,8-11,13H2,1H3,(H,23,24)(H2,20,21,22);1H
InChIKeyQABPFAAFIQGIPQ-UHFFFAOYSA-N
XLogP2.60
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.35
LogP ≤ 52.60
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

1-cyclohexyl-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 110958992
3-[2-[[N-[2-(cyclohexylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669820
N-cyclopropyl-2-[4-[2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111395280
N-cyclohexyl-2-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111214677
2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide
CID 111395569
N-cyclopentyl-3-[[ethylamino-[2-(3-fluorophenyl)ethylamino]methylidene]amino]propanamide
CID 111396207
N-cyclohexyl-2-[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111625372
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 111395525
N-cyclopentyl-3-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111229934
N-cyclohexyl-2-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]acetamide
CID 111286061
N-cyclohexyl-2-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111356346
1-[2-(3-fluorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111394826

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-cyclohexyl-2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide (CID 111396468) is N-cyclohexyl-2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-cyclohexyl-2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-cyclohexyl-2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide is C/N=C(/NCCc1cccc(F)c1)NCC(=O)NC1CCCCC1.I.
What is the InChIKey of N-cyclohexyl-2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is QABPFAAFIQGIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN4O.HI/c1-20-18(21-11-10-14-6-5-7-15(19)12-14)22-13-17(24)23-16-8-3-2-4-9-16;/h5-7,12,16H,2-4,8-11,13H2,1H3,(H,23,24)(H2,20,21,22);1H.
What are the key properties of N-cyclohexyl-2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
N-cyclohexyl-2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 462.35 g/mol, XLogP of 2.60, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111396468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).