2-chloro-N-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide

C19H29ClN4O2S — CID 109438257

IUPAC2-chloro-N-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCCNC(=O)c2ccccc2Cl)C1
InChIInChI=1S/C19H29ClN4O2S/c1-3-27(26)15-8-6-7-14(13-15)24-19(21-2)23-12-11-22-18(25)16-9-4-5-10-17(16)20/h4-5,9-10,14-15H,3,6-8,11-13H2,1-2H3,(H,22,25)(H2,21,23,24)
InChIKeyPVEDRRFXBMCMEL-UHFFFAOYSA-N
MW412.99 g/mol
LogP2.31
Rot. Bonds7

About 2-chloro-N-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide

2-chloro-N-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide (PubChem CID 109438257) has the molecular formula C19H29ClN4O2S and a molecular weight of 412.99 g/mol. Its IUPAC name is 2-chloro-N-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide
PubChem CID109438257
Molecular FormulaC19H29ClN4O2S
Molecular Weight412.99 g/mol
Exact Mass412.17
IUPAC Name2-chloro-N-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCCNC(=O)c2ccccc2Cl)C1
InChIInChI=1S/C19H29ClN4O2S/c1-3-27(26)15-8-6-7-14(13-15)24-19(21-2)23-12-11-22-18(25)16-9-4-5-10-17(16)20/h4-5,9-10,14-15H,3,6-8,11-13H2,1-2H3,(H,22,25)(H2,21,23,24)
InChIKeyPVEDRRFXBMCMEL-UHFFFAOYSA-N
XLogP2.31
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.99
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-chlorophenyl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109436859
2-chloro-N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]benzamide;hydroiodide
CID 109438672
3,4-dichloro-N-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 109437762
2-chloro-N-[2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]ethyl]benzamide
CID 110958235
1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109439982
2-chloro-N-[2-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]ethyl]benzamide
CID 110934653
1-[2-(benzenesulfonamido)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437723
1-[(2-ethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437467
1-(2-benzylsulfinylethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440042
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109440663
N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-2-hydroxybenzamide
CID 109440895
1-[2-(3,5-dichlorophenyl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440754

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of 2-chloro-N-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide (CID 109438257) is 2-chloro-N-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for 2-chloro-N-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for 2-chloro-N-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide is CCS(=O)C1CCCC(N/C(=N/C)NCCNC(=O)c2ccccc2Cl)C1.
What is the InChIKey of 2-chloro-N-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide?
The InChIKey is PVEDRRFXBMCMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN4O2S/c1-3-27(26)15-8-6-7-14(13-15)24-19(21-2)23-12-11-22-18(25)16-9-4-5-10-17(16)20/h4-5,9-10,14-15H,3,6-8,11-13H2,1-2H3,(H,22,25)(H2,21,23,24).
What are the key properties of 2-chloro-N-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide?
2-chloro-N-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide has a molecular weight of 412.99 g/mol, XLogP of 2.31, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 109438257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).