2-[[N-cyclohexyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C22H34IN5O2 — CID 111365110

IUPAC2-[[N-cyclohexyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)CN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NC1CCCCC1.I
InChIInChI=1S/C22H33N5O2.HI/c1-26(2)21(29)16-24-22(25-18-7-4-3-5-8-18)23-15-17-10-12-19(13-11-17)27-14-6-9-20(27)28;/h10-13,18H,3-9,14-16H2,1-2H3,(H2,23,24,25);1H
InChIKeyYASDYELXAPNQDA-UHFFFAOYSA-N
MW527.45 g/mol
LogP2.89
Rot. Bonds6

About 2-[[N-cyclohexyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N-cyclohexyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111365110) has the molecular formula C22H34IN5O2 and a molecular weight of 527.45 g/mol. Its IUPAC name is 2-[[N-cyclohexyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-cyclohexyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111365110
Molecular FormulaC22H34IN5O2
Molecular Weight527.45 g/mol
Exact Mass527.18
IUPAC Name2-[[N-cyclohexyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)CN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NC1CCCCC1.I
InChIInChI=1S/C22H33N5O2.HI/c1-26(2)21(29)16-24-22(25-18-7-4-3-5-8-18)23-15-17-10-12-19(13-11-17)27-14-6-9-20(27)28;/h10-13,18H,3-9,14-16H2,1-2H3,(H2,23,24,25);1H
InChIKeyYASDYELXAPNQDA-UHFFFAOYSA-N
XLogP2.89
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.45
LogP ≤ 52.89
H-Bond Donors ≤ 52
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-cyclohexyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111365111
1-cyclopentyl-3-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 110989816
2-[[N-butan-2-yl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545364
1-cyclopropyl-3-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 110987807
2-[[N-cyclopentyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111495891
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111189767
2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111501674
2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364036
1-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317235
2-[[N'-benzyl-N-(1-phenylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110040270
2-[[N-cyclopentyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111842511
2-[[N'-benzyl-N-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110047283

Frequently Asked Questions

What is the IUPAC name of 2-[[N-cyclohexyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[N-cyclohexyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 111365110) is 2-[[N-cyclohexyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N-cyclohexyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[N-cyclohexyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)CN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NC1CCCCC1.I.
What is the InChIKey of 2-[[N-cyclohexyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is YASDYELXAPNQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2.HI/c1-26(2)21(29)16-24-22(25-18-7-4-3-5-8-18)23-15-17-10-12-19(13-11-17)27-14-6-9-20(27)28;/h10-13,18H,3-9,14-16H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 2-[[N-cyclohexyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[N-cyclohexyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 527.45 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-cyclohexyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111365110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).