cyclopentyl 4-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]butanoate;hydroiodide

C14H28IN3O2 — CID 111827400

IUPACcyclopentyl 4-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]butanoate;hydroiodide
SMILESC/N=C(/NCCCC(=O)OC1CCCC1)NC(C)C.I
InChIInChI=1S/C14H27N3O2.HI/c1-11(2)17-14(15-3)16-10-6-9-13(18)19-12-7-4-5-8-12;/h11-12H,4-10H2,1-3H3,(H2,15,16,17);1H
InChIKeyWGMVGFKQRASBDM-UHFFFAOYSA-N
MW397.30 g/mol
LogP2.44
Rot. Bonds6

About cyclopentyl 4-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]butanoate;hydroiodide

cyclopentyl 4-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]butanoate;hydroiodide (PubChem CID 111827400) has the molecular formula C14H28IN3O2 and a molecular weight of 397.30 g/mol. Its IUPAC name is cyclopentyl 4-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]butanoate;hydroiodide.

Molecular Properties

Compound Namecyclopentyl 4-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]butanoate;hydroiodide
PubChem CID111827400
Molecular FormulaC14H28IN3O2
Molecular Weight397.30 g/mol
Exact Mass397.12
IUPAC Namecyclopentyl 4-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]butanoate;hydroiodide
SMILESC/N=C(/NCCCC(=O)OC1CCCC1)NC(C)C.I
InChIInChI=1S/C14H27N3O2.HI/c1-11(2)17-14(15-3)16-10-6-9-13(18)19-12-7-4-5-8-12;/h11-12H,4-10H2,1-3H3,(H2,15,16,17);1H
InChIKeyWGMVGFKQRASBDM-UHFFFAOYSA-N
XLogP2.44
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.30
LogP ≤ 52.44
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

cyclopentyl 4-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
CID 111829393
cyclopentyl 4-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]butanoate
CID 111828233
cyclopentyl 4-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
CID 111827534
cyclohexyl 4-(propan-2-ylamino)butanoate
CID 61279414
cyclopentyl 4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butanoate;hydroiodide
CID 109377022
cyclopentyl 4-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
CID 111831295
N-cyclopropyl-4-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]butanamide
CID 111125811
cyclopentyl 4-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]butanoate
CID 111826256
N-cyclopentyl-3-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]propanamide;hydroiodide
CID 111124554
cyclopentyl 4-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate
CID 111832021
cyclopentyl 4-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
CID 111826980
cyclopentyl 4-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]butanoate
CID 111827033

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 4-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]butanoate;hydroiodide?
The IUPAC name of cyclopentyl 4-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]butanoate;hydroiodide (CID 111827400) is cyclopentyl 4-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]butanoate;hydroiodide.
What is the SMILES notation for cyclopentyl 4-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]butanoate;hydroiodide?
The canonical SMILES for cyclopentyl 4-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]butanoate;hydroiodide is C/N=C(/NCCCC(=O)OC1CCCC1)NC(C)C.I.
What is the InChIKey of cyclopentyl 4-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]butanoate;hydroiodide?
The InChIKey is WGMVGFKQRASBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2.HI/c1-11(2)17-14(15-3)16-10-6-9-13(18)19-12-7-4-5-8-12;/h11-12H,4-10H2,1-3H3,(H2,15,16,17);1H.
What are the key properties of cyclopentyl 4-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]butanoate;hydroiodide?
cyclopentyl 4-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]butanoate;hydroiodide has a molecular weight of 397.30 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 4-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]butanoate;hydroiodide is sourced from PubChem (CID 111827400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).