2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylacetamide;hydroiodide

C16H32IN5O — CID 119150643

IUPAC2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylacetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NC(C)C)NC1CCN(C2CCCC2)C1.I
InChIInChI=1S/C16H31N5O.HI/c1-12(2)19-15(22)10-18-16(17-3)20-13-8-9-21(11-13)14-6-4-5-7-14;/h12-14H,4-11H2,1-3H3,(H,19,22)(H2,17,18,20);1H
InChIKeyWWFINMNXZMKVQA-UHFFFAOYSA-N
MW437.37 g/mol
LogP1.31
Rot. Bonds5

About 2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylacetamide;hydroiodide

2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylacetamide;hydroiodide (PubChem CID 119150643) has the molecular formula C16H32IN5O and a molecular weight of 437.37 g/mol. Its IUPAC name is 2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylacetamide;hydroiodide
PubChem CID119150643
Molecular FormulaC16H32IN5O
Molecular Weight437.37 g/mol
Exact Mass437.17
IUPAC Name2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylacetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NC(C)C)NC1CCN(C2CCCC2)C1.I
InChIInChI=1S/C16H31N5O.HI/c1-12(2)19-15(22)10-18-16(17-3)20-13-8-9-21(11-13)14-6-4-5-7-14;/h12-14H,4-11H2,1-3H3,(H,19,22)(H2,17,18,20);1H
InChIKeyWWFINMNXZMKVQA-UHFFFAOYSA-N
XLogP1.31
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.37
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 119150604
3-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111919058
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111918596
N-cyclohexyl-3-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111919824
1-(cyclopentylmethyl)-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide
CID 119150585
2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide
CID 111918531
2-[[N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylacetamide
CID 119158319
N-[4-[[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111918254
N-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111919867
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide
CID 119154002
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide
CID 111919454
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111919902

Frequently Asked Questions

What is the IUPAC name of 2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylacetamide;hydroiodide?
The IUPAC name of 2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylacetamide;hydroiodide (CID 119150643) is 2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylacetamide;hydroiodide?
The canonical SMILES for 2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylacetamide;hydroiodide is C/N=C(\NCC(=O)NC(C)C)NC1CCN(C2CCCC2)C1.I.
What is the InChIKey of 2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylacetamide;hydroiodide?
The InChIKey is WWFINMNXZMKVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5O.HI/c1-12(2)19-15(22)10-18-16(17-3)20-13-8-9-21(11-13)14-6-4-5-7-14;/h12-14H,4-11H2,1-3H3,(H,19,22)(H2,17,18,20);1H.
What are the key properties of 2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylacetamide;hydroiodide?
2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylacetamide;hydroiodide has a molecular weight of 437.37 g/mol, XLogP of 1.31, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylacetamide;hydroiodide is sourced from PubChem (CID 119150643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).