cyclopentyl 4-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide

C18H27ClIN3O2 — CID 111827534

IUPACcyclopentyl 4-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
SMILESC/N=C(\NCCCC(=O)OC1CCCC1)NCc1ccc(Cl)cc1.I
InChIInChI=1S/C18H26ClN3O2.HI/c1-20-18(22-13-14-8-10-15(19)11-9-14)21-12-4-7-17(23)24-16-5-2-3-6-16;/h8-11,16H,2-7,12-13H2,1H3,(H2,20,21,22);1H
InChIKeyJXRLUAPYABPSMW-UHFFFAOYSA-N
MW479.79 g/mol
LogP3.89
Rot. Bonds7

About cyclopentyl 4-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide

cyclopentyl 4-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide (PubChem CID 111827534) has the molecular formula C18H27ClIN3O2 and a molecular weight of 479.79 g/mol. Its IUPAC name is cyclopentyl 4-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide.

Molecular Properties

Compound Namecyclopentyl 4-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
PubChem CID111827534
Molecular FormulaC18H27ClIN3O2
Molecular Weight479.79 g/mol
Exact Mass479.08
IUPAC Namecyclopentyl 4-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
SMILESC/N=C(\NCCCC(=O)OC1CCCC1)NCc1ccc(Cl)cc1.I
InChIInChI=1S/C18H26ClN3O2.HI/c1-20-18(22-13-14-8-10-15(19)11-9-14)21-12-4-7-17(23)24-16-5-2-3-6-16;/h8-11,16H,2-7,12-13H2,1H3,(H2,20,21,22);1H
InChIKeyJXRLUAPYABPSMW-UHFFFAOYSA-N
XLogP3.89
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.79
LogP ≤ 53.89
H-Bond Donors ≤ 52
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

4-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
CID 111131681
4-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide
CID 111131682
cyclopentyl 4-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]butanoate
CID 111826256
cyclopentyl 4-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
CID 111831295
cyclopentyl 4-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]butanoate;hydroiodide
CID 111827400
cyclopentyl 4-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
CID 111829393
cyclopentyl 4-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate
CID 111832021
1-[(4-chlorophenyl)methyl]-3-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methylguanidine;hydroiodide
CID 111559107
1-[(4-chlorophenyl)methyl]-3-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methylguanidine
CID 111559108
1-(5-cyclohexyloxypentyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111763672
3-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111131247
1-[(4-chlorophenyl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111130729

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 4-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide?
The IUPAC name of cyclopentyl 4-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide (CID 111827534) is cyclopentyl 4-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide.
What is the SMILES notation for cyclopentyl 4-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide?
The canonical SMILES for cyclopentyl 4-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide is C/N=C(\NCCCC(=O)OC1CCCC1)NCc1ccc(Cl)cc1.I.
What is the InChIKey of cyclopentyl 4-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide?
The InChIKey is JXRLUAPYABPSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN3O2.HI/c1-20-18(22-13-14-8-10-15(19)11-9-14)21-12-4-7-17(23)24-16-5-2-3-6-16;/h8-11,16H,2-7,12-13H2,1H3,(H2,20,21,22);1H.
What are the key properties of cyclopentyl 4-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide?
cyclopentyl 4-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide has a molecular weight of 479.79 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 4-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide is sourced from PubChem (CID 111827534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).