cyclopentyl 4-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide

C21H35IN4O3 — CID 111826980

IUPACcyclopentyl 4-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
SMILESC/N=C(\NCCCC(=O)OC1CCCC1)NCC(c1ccco1)N1CCCC1.I
InChIInChI=1S/C21H34N4O3.HI/c1-22-21(23-12-6-11-20(26)28-17-8-2-3-9-17)24-16-18(19-10-7-15-27-19)25-13-4-5-14-25;/h7,10,15,17-18H,2-6,8-9,11-14,16H2,1H3,(H2,22,23,24);1H
InChIKeyUMNCRHQVPFYPTJ-UHFFFAOYSA-N
MW518.44 g/mol
LogP3.47
Rot. Bonds9

About cyclopentyl 4-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide

cyclopentyl 4-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide (PubChem CID 111826980) has the molecular formula C21H35IN4O3 and a molecular weight of 518.44 g/mol. Its IUPAC name is cyclopentyl 4-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide.

Molecular Properties

Compound Namecyclopentyl 4-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
PubChem CID111826980
Molecular FormulaC21H35IN4O3
Molecular Weight518.44 g/mol
Exact Mass518.18
IUPAC Namecyclopentyl 4-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
SMILESC/N=C(\NCCCC(=O)OC1CCCC1)NCC(c1ccco1)N1CCCC1.I
InChIInChI=1S/C21H34N4O3.HI/c1-22-21(23-12-6-11-20(26)28-17-8-2-3-9-17)24-16-18(19-10-7-15-27-19)25-13-4-5-14-25;/h7,10,15,17-18H,2-6,8-9,11-14,16H2,1H3,(H2,22,23,24);1H
InChIKeyUMNCRHQVPFYPTJ-UHFFFAOYSA-N
XLogP3.47
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.44
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

cyclopentyl 4-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]butanoate
CID 111827033
N-cyclohexyl-3-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111009032
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110975494
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine
CID 111762143
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111303780
3-[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111304300
tert-butyl N-[2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111009068
1-(2-butoxyethyl)-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111304282
1-(2,2-dicyclopropylethyl)-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111499884
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110941476
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111641963
N-[2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111008135

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 4-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide?
The IUPAC name of cyclopentyl 4-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide (CID 111826980) is cyclopentyl 4-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide.
What is the SMILES notation for cyclopentyl 4-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide?
The canonical SMILES for cyclopentyl 4-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide is C/N=C(\NCCCC(=O)OC1CCCC1)NCC(c1ccco1)N1CCCC1.I.
What is the InChIKey of cyclopentyl 4-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide?
The InChIKey is UMNCRHQVPFYPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3.HI/c1-22-21(23-12-6-11-20(26)28-17-8-2-3-9-17)24-16-18(19-10-7-15-27-19)25-13-4-5-14-25;/h7,10,15,17-18H,2-6,8-9,11-14,16H2,1H3,(H2,22,23,24);1H.
What are the key properties of cyclopentyl 4-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide?
cyclopentyl 4-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide has a molecular weight of 518.44 g/mol, XLogP of 3.47, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 4-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide is sourced from PubChem (CID 111826980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).