3-[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-cyclopentylpropanamide;hydroiodide

C20H31BrIN5O — CID 111917710

IUPAC3-[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-cyclopentylpropanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)NC1CCCC1)NC1CCN(c2ccc(Br)cc2)C1.I
InChIInChI=1S/C20H30BrN5O.HI/c1-22-20(23-12-10-19(27)24-16-4-2-3-5-16)25-17-11-13-26(14-17)18-8-6-15(21)7-9-18;/h6-9,16-17H,2-5,10-14H2,1H3,(H,24,27)(H2,22,23,25);1H
InChIKeyUVPUDIKHQTZWEH-UHFFFAOYSA-N
MW564.31 g/mol
LogP3.26
Rot. Bonds6

About 3-[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-cyclopentylpropanamide;hydroiodide

3-[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-cyclopentylpropanamide;hydroiodide (PubChem CID 111917710) has the molecular formula C20H31BrIN5O and a molecular weight of 564.31 g/mol. Its IUPAC name is 3-[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-cyclopentylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-cyclopentylpropanamide;hydroiodide
PubChem CID111917710
Molecular FormulaC20H31BrIN5O
Molecular Weight564.31 g/mol
Exact Mass563.08
IUPAC Name3-[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-cyclopentylpropanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)NC1CCCC1)NC1CCN(c2ccc(Br)cc2)C1.I
InChIInChI=1S/C20H30BrN5O.HI/c1-22-20(23-12-10-19(27)24-16-4-2-3-5-16)25-17-11-13-26(14-17)18-8-6-15(21)7-9-18;/h6-9,16-17H,2-5,10-14H2,1H3,(H,24,27)(H2,22,23,25);1H
InChIKeyUVPUDIKHQTZWEH-UHFFFAOYSA-N
XLogP3.26
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.31
LogP ≤ 53.26
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

1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-cyclobutyl-2-methylguanidine
CID 119153985
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111917752
1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
CID 110992840
tert-butyl N-[2-[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111918093
1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-cyclopentyl-2-methylguanidine
CID 110992841
N-(4-bromophenyl)-3-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]propanamide;hydroiodide
CID 110959394
3-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111909059
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111917648
3-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111924268
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111917772
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111918030
N-cyclohexyl-3-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111919824

Frequently Asked Questions

What is the IUPAC name of 3-[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-cyclopentylpropanamide;hydroiodide?
The IUPAC name of 3-[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-cyclopentylpropanamide;hydroiodide (CID 111917710) is 3-[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-cyclopentylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-cyclopentylpropanamide;hydroiodide?
The canonical SMILES for 3-[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-cyclopentylpropanamide;hydroiodide is C/N=C(\NCCC(=O)NC1CCCC1)NC1CCN(c2ccc(Br)cc2)C1.I.
What is the InChIKey of 3-[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-cyclopentylpropanamide;hydroiodide?
The InChIKey is UVPUDIKHQTZWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BrN5O.HI/c1-22-20(23-12-10-19(27)24-16-4-2-3-5-16)25-17-11-13-26(14-17)18-8-6-15(21)7-9-18;/h6-9,16-17H,2-5,10-14H2,1H3,(H,24,27)(H2,22,23,25);1H.
What are the key properties of 3-[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-cyclopentylpropanamide;hydroiodide?
3-[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-cyclopentylpropanamide;hydroiodide has a molecular weight of 564.31 g/mol, XLogP of 3.26, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-cyclopentylpropanamide;hydroiodide is sourced from PubChem (CID 111917710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).