N-benzyl-3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propanamide;hydroiodide

C21H35IN4O2S — CID 109437320

IUPACN-benzyl-3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)NCc1ccccc1)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C21H34N4O2S.HI/c1-3-22-21(25-18-11-8-12-19(15-18)28(27)4-2)23-14-13-20(26)24-16-17-9-6-5-7-10-17;/h5-7,9-10,18-19H,3-4,8,11-16H2,1-2H3,(H,24,26)(H2,22,23,25);1H
InChIKeySAVYSGGCQJEFGY-UHFFFAOYSA-N
MW534.51 g/mol
LogP2.95
Rot. Bonds9

About N-benzyl-3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propanamide;hydroiodide

N-benzyl-3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propanamide;hydroiodide (PubChem CID 109437320) has the molecular formula C21H35IN4O2S and a molecular weight of 534.51 g/mol. Its IUPAC name is N-benzyl-3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-benzyl-3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propanamide;hydroiodide
PubChem CID109437320
Molecular FormulaC21H35IN4O2S
Molecular Weight534.51 g/mol
Exact Mass534.15
IUPAC NameN-benzyl-3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)NCc1ccccc1)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C21H34N4O2S.HI/c1-3-22-21(25-18-11-8-12-19(15-18)28(27)4-2)23-14-13-20(26)24-16-17-9-6-5-7-10-17;/h5-7,9-10,18-19H,3-4,8,11-16H2,1-2H3,(H,24,26)(H2,22,23,25);1H
InChIKeySAVYSGGCQJEFGY-UHFFFAOYSA-N
XLogP2.95
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.51
LogP ≤ 52.95
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

N-benzyl-3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N-methylpropanamide;hydroiodide
CID 109439878
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-phenylmethoxybutyl)guanidine
CID 109439895
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-phenoxybutyl)guanidine
CID 109439813
N-ethyl-2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]acetamide;hydroiodide
CID 109437984
N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide
CID 109437920
2-chloro-N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]benzamide;hydroiodide
CID 109438672
N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-2-hydroxybenzamide
CID 109440895
N-benzyl-3-[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]propanamide;hydroiodide
CID 109457513
N-ethyl-2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]acetamide
CID 109437985
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 109440408
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-hydroxyphenyl)methyl]guanidine
CID 109438577
2-[3-(2-chlorophenyl)propyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine
CID 109440285

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propanamide;hydroiodide?
The IUPAC name of N-benzyl-3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propanamide;hydroiodide (CID 109437320) is N-benzyl-3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propanamide;hydroiodide.
What is the SMILES notation for N-benzyl-3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propanamide;hydroiodide?
The canonical SMILES for N-benzyl-3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propanamide;hydroiodide is CCN/C(=N\CCC(=O)NCc1ccccc1)NC1CCCC(S(=O)CC)C1.I.
What is the InChIKey of N-benzyl-3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propanamide;hydroiodide?
The InChIKey is SAVYSGGCQJEFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2S.HI/c1-3-22-21(25-18-11-8-12-19(15-18)28(27)4-2)23-14-13-20(26)24-16-17-9-6-5-7-10-17;/h5-7,9-10,18-19H,3-4,8,11-16H2,1-2H3,(H,24,26)(H2,22,23,25);1H.
What are the key properties of N-benzyl-3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propanamide;hydroiodide?
N-benzyl-3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propanamide;hydroiodide has a molecular weight of 534.51 g/mol, XLogP of 2.95, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propanamide;hydroiodide is sourced from PubChem (CID 109437320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).