N-cyclopentyl-3-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide

C18H28FIN4O — CID 111229934

IUPACN-cyclopentyl-3-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)NC1CCCC1)NCCc1ccc(F)cc1.I
InChIInChI=1S/C18H27FN4O.HI/c1-20-18(21-12-10-14-6-8-15(19)9-7-14)22-13-11-17(24)23-16-4-2-3-5-16;/h6-9,16H,2-5,10-13H2,1H3,(H,23,24)(H2,20,21,22);1H
InChIKeyDPYIXRVFMCWCDX-UHFFFAOYSA-N
MW462.35 g/mol
LogP2.60
Rot. Bonds7

About N-cyclopentyl-3-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide

N-cyclopentyl-3-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111229934) has the molecular formula C18H28FIN4O and a molecular weight of 462.35 g/mol. Its IUPAC name is N-cyclopentyl-3-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-cyclopentyl-3-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111229934
Molecular FormulaC18H28FIN4O
Molecular Weight462.35 g/mol
Exact Mass462.13
IUPAC NameN-cyclopentyl-3-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)NC1CCCC1)NCCc1ccc(F)cc1.I
InChIInChI=1S/C18H27FN4O.HI/c1-20-18(21-12-10-14-6-8-15(19)9-7-14)22-13-11-17(24)23-16-4-2-3-5-16;/h6-9,16H,2-5,10-13H2,1H3,(H,23,24)(H2,20,21,22);1H
InChIKeyDPYIXRVFMCWCDX-UHFFFAOYSA-N
XLogP2.60
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
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

3-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-cyclopentylpropanamide;hydroiodide
CID 111381134
N-cyclohexyl-3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111589795
N-cyclohexyl-3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111233542
N-cyclohexyl-3-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111854053
N-cyclohexyl-2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111396468
N-cyclopropyl-4-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]butanamide;hydroiodide
CID 111135364
N-cyclopentyl-3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propanamide
CID 111193162
N-cyclohexyl-3-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111183146
N-benzyl-3-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111228799
ethyl 4-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328677
N-cyclopropyl-2-[4-[2-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111678654
N-cyclohexyl-3-[(N'-methyl-N-propylcarbamimidoyl)amino]propanamide
CID 111226709

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-3-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-cyclopentyl-3-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide (CID 111229934) is N-cyclopentyl-3-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-cyclopentyl-3-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-cyclopentyl-3-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide is C/N=C(\NCCC(=O)NC1CCCC1)NCCc1ccc(F)cc1.I.
What is the InChIKey of N-cyclopentyl-3-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is DPYIXRVFMCWCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN4O.HI/c1-20-18(21-12-10-14-6-8-15(19)9-7-14)22-13-11-17(24)23-16-4-2-3-5-16;/h6-9,16H,2-5,10-13H2,1H3,(H,23,24)(H2,20,21,22);1H.
What are the key properties of N-cyclopentyl-3-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?
N-cyclopentyl-3-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 462.35 g/mol, XLogP of 2.60, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-3-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111229934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).