2-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-cyclohexylacetamide;hydroiodide

C20H31ClIN5O — CID 109464073

IUPAC2-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-cyclohexylacetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NC1CCCCC1)NC1CCN(c2cccc(Cl)c2)C1.I
InChIInChI=1S/C20H30ClN5O.HI/c1-22-20(23-13-19(27)24-16-7-3-2-4-8-16)25-17-10-11-26(14-17)18-9-5-6-15(21)12-18;/h5-6,9,12,16-17H,2-4,7-8,10-11,13-14H2,1H3,(H,24,27)(H2,22,23,25);1H
InChIKeyAFNGETLWVXXALR-UHFFFAOYSA-N
MW519.86 g/mol
LogP3.15
Rot. Bonds5

About 2-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-cyclohexylacetamide;hydroiodide

2-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-cyclohexylacetamide;hydroiodide (PubChem CID 109464073) has the molecular formula C20H31ClIN5O and a molecular weight of 519.86 g/mol. Its IUPAC name is 2-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-cyclohexylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-cyclohexylacetamide;hydroiodide
PubChem CID109464073
Molecular FormulaC20H31ClIN5O
Molecular Weight519.86 g/mol
Exact Mass519.13
IUPAC Name2-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-cyclohexylacetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NC1CCCCC1)NC1CCN(c2cccc(Cl)c2)C1.I
InChIInChI=1S/C20H30ClN5O.HI/c1-22-20(23-13-19(27)24-16-7-3-2-4-8-16)25-17-10-11-26(14-17)18-9-5-6-15(21)12-18;/h5-6,9,12,16-17H,2-4,7-8,10-11,13-14H2,1H3,(H,24,27)(H2,22,23,25);1H
InChIKeyAFNGETLWVXXALR-UHFFFAOYSA-N
XLogP3.15
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.86
LogP ≤ 53.15
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-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 109462913
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-propylguanidine
CID 109462918
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2-cyclopropylethyl)-2-methylguanidine;hydroiodide
CID 109463861
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine
CID 109462816
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 109463365
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 109463324
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 109463340
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 109463177
N-butan-2-yl-3-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]propanamide
CID 109462614
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 109463183
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(cyclopropylmethoxy)ethyl]-2-methylguanidine;hydroiodide
CID 109463853
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine
CID 109463184

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-cyclohexylacetamide;hydroiodide?
The IUPAC name of 2-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-cyclohexylacetamide;hydroiodide (CID 109464073) is 2-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-cyclohexylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-cyclohexylacetamide;hydroiodide?
The canonical SMILES for 2-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-cyclohexylacetamide;hydroiodide is C/N=C(\NCC(=O)NC1CCCCC1)NC1CCN(c2cccc(Cl)c2)C1.I.
What is the InChIKey of 2-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-cyclohexylacetamide;hydroiodide?
The InChIKey is AFNGETLWVXXALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN5O.HI/c1-22-20(23-13-19(27)24-16-7-3-2-4-8-16)25-17-10-11-26(14-17)18-9-5-6-15(21)12-18;/h5-6,9,12,16-17H,2-4,7-8,10-11,13-14H2,1H3,(H,24,27)(H2,22,23,25);1H.
What are the key properties of 2-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-cyclohexylacetamide;hydroiodide?
2-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-cyclohexylacetamide;hydroiodide has a molecular weight of 519.86 g/mol, XLogP of 3.15, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-cyclohexylacetamide;hydroiodide is sourced from PubChem (CID 109464073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).