2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N-propylacetamide

C15H30N4O2S — CID 109437629

IUPAC2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N-propylacetamide
SMILESCCCNC(=O)CN/C(=N\C)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C15H30N4O2S/c1-4-9-17-14(20)11-18-15(16-3)19-12-7-6-8-13(10-12)22(21)5-2/h12-13H,4-11H2,1-3H3,(H,17,20)(H2,16,18,19)
InChIKeyLDUPBILHLOCUTN-UHFFFAOYSA-N
MW330.50 g/mol
LogP0.76
Rot. Bonds7

About 2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N-propylacetamide

2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N-propylacetamide (PubChem CID 109437629) has the molecular formula C15H30N4O2S and a molecular weight of 330.50 g/mol. Its IUPAC name is 2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N-propylacetamide.

Molecular Properties

Compound Name2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N-propylacetamide
PubChem CID109437629
Molecular FormulaC15H30N4O2S
Molecular Weight330.50 g/mol
Exact Mass330.21
IUPAC Name2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N-propylacetamide
SMILESCCCNC(=O)CN/C(=N\C)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C15H30N4O2S/c1-4-9-17-14(20)11-18-15(16-3)19-12-7-6-8-13(10-12)22(21)5-2/h12-13H,4-11H2,1-3H3,(H,17,20)(H2,16,18,19)
InChIKeyLDUPBILHLOCUTN-UHFFFAOYSA-N
XLogP0.76
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.50
LogP ≤ 50.76
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'}

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Related Compounds

1-(2-butoxyethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109436867
1-(3-ethylsulfinylcyclohexyl)-3-(2-methoxyethyl)-2-methylguanidine
CID 109439009
1-(2-ethylbutyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109440055
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 109438913
1-[2-(azepan-1-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109438423
1-(3-ethylsulfinylcyclohexyl)-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 109436926
1-(cyclooctylmethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437753
1-(2,2-difluoroethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109438875
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 109439594
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine
CID 109437433
1-(2-ethoxyethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440620
N-butan-2-yl-3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 109436840

Frequently Asked Questions

What is the IUPAC name of 2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N-propylacetamide?
The IUPAC name of 2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N-propylacetamide (CID 109437629) is 2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N-propylacetamide.
What is the SMILES notation for 2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N-propylacetamide?
The canonical SMILES for 2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N-propylacetamide is CCCNC(=O)CN/C(=N\C)NC1CCCC(S(=O)CC)C1.
What is the InChIKey of 2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N-propylacetamide?
The InChIKey is LDUPBILHLOCUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N4O2S/c1-4-9-17-14(20)11-18-15(16-3)19-12-7-6-8-13(10-12)22(21)5-2/h12-13H,4-11H2,1-3H3,(H,17,20)(H2,16,18,19).
What are the key properties of 2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N-propylacetamide?
2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N-propylacetamide has a molecular weight of 330.50 g/mol, XLogP of 0.76, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N-propylacetamide is sourced from PubChem (CID 109437629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).