N-cyclohexyl-3-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide

C20H38IN5O — CID 111919824

IUPACN-cyclohexyl-3-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)NC1CCCCC1)NC1CCN(C2CCCC2)C1.I
InChIInChI=1S/C20H37N5O.HI/c1-21-20(22-13-11-19(26)23-16-7-3-2-4-8-16)24-17-12-14-25(15-17)18-9-5-6-10-18;/h16-18H,2-15H2,1H3,(H,23,26)(H2,21,22,24);1H
InChIKeyYFGNSFFWUPIXJT-UHFFFAOYSA-N
MW491.46 g/mol
LogP2.63
Rot. Bonds6

About N-cyclohexyl-3-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide

N-cyclohexyl-3-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111919824) has the molecular formula C20H38IN5O and a molecular weight of 491.46 g/mol. Its IUPAC name is N-cyclohexyl-3-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-cyclohexyl-3-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111919824
Molecular FormulaC20H38IN5O
Molecular Weight491.46 g/mol
Exact Mass491.21
IUPAC NameN-cyclohexyl-3-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)NC1CCCCC1)NC1CCN(C2CCCC2)C1.I
InChIInChI=1S/C20H37N5O.HI/c1-21-20(22-13-11-19(26)23-16-7-3-2-4-8-16)24-17-12-14-25(15-17)18-9-5-6-10-18;/h16-18H,2-15H2,1H3,(H,23,26)(H2,21,22,24);1H
InChIKeyYFGNSFFWUPIXJT-UHFFFAOYSA-N
XLogP2.63
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.46
LogP ≤ 52.63
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

N-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111919867
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111919902
2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylacetamide;hydroiodide
CID 119150643
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111918596
N-cyclohexyl-2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111919002
1-(cyclopentylmethyl)-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide
CID 119150585
1-[3-[cyclohexyl(methyl)amino]propyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide
CID 111918362
3-[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-cyclopentylpropanamide;hydroiodide
CID 111917710
1-(1-cyclohexylpiperidin-3-yl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111995860
tert-butyl 3-[[N-[3-(cyclohexylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467045
N-[2-[[N-(1-cyclohexylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111998479
2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 119150604

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-cyclohexyl-3-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide (CID 111919824) is N-cyclohexyl-3-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-cyclohexyl-3-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-cyclohexyl-3-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide is C/N=C(\NCCC(=O)NC1CCCCC1)NC1CCN(C2CCCC2)C1.I.
What is the InChIKey of N-cyclohexyl-3-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is YFGNSFFWUPIXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5O.HI/c1-21-20(22-13-11-19(26)23-16-7-3-2-4-8-16)24-17-12-14-25(15-17)18-9-5-6-10-18;/h16-18H,2-15H2,1H3,(H,23,26)(H2,21,22,24);1H.
What are the key properties of N-cyclohexyl-3-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?
N-cyclohexyl-3-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 491.46 g/mol, XLogP of 2.63, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111919824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).