4-[[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]methyl]-N-methylbenzamide

C20H32N4O2S — CID 109438781

IUPAC4-[[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]methyl]-N-methylbenzamide
SMILESCCN/C(=N\Cc1ccc(C(=O)NC)cc1)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C20H32N4O2S/c1-4-22-20(24-17-7-6-8-18(13-17)27(26)5-2)23-14-15-9-11-16(12-10-15)19(25)21-3/h9-12,17-18H,4-8,13-14H2,1-3H3,(H,21,25)(H2,22,23,24)
InChIKeyAOPLJZHKDFXLFN-UHFFFAOYSA-N
MW392.57 g/mol
LogP2.18
Rot. Bonds7

About 4-[[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]methyl]-N-methylbenzamide

4-[[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]methyl]-N-methylbenzamide (PubChem CID 109438781) has the molecular formula C20H32N4O2S and a molecular weight of 392.57 g/mol. Its IUPAC name is 4-[[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]methyl]-N-methylbenzamide
PubChem CID109438781
Molecular FormulaC20H32N4O2S
Molecular Weight392.57 g/mol
Exact Mass392.22
IUPAC Name4-[[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]methyl]-N-methylbenzamide
SMILESCCN/C(=N\Cc1ccc(C(=O)NC)cc1)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C20H32N4O2S/c1-4-22-20(24-17-7-6-8-18(13-17)27(26)5-2)23-14-15-9-11-16(12-10-15)19(25)21-3/h9-12,17-18H,4-8,13-14H2,1-3H3,(H,21,25)(H2,22,23,24)
InChIKeyAOPLJZHKDFXLFN-UHFFFAOYSA-N
XLogP2.18
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 52.18
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

N-ethyl-4-[[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]methyl]benzamide
CID 109441047
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 109441440
2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109439198
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109440384
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-hydroxyphenyl)methyl]guanidine
CID 109438577
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 109439750
2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109438720
4-[[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]methyl]-N-methylbenzamide
CID 111189760
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine
CID 109439191
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109439190
2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109438670
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-methoxy-5-methylphenyl)methyl]guanidine
CID 109439099

Frequently Asked Questions

What is the IUPAC name of 4-[[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]methyl]-N-methylbenzamide (CID 109438781) is 4-[[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]methyl]-N-methylbenzamide is CCN/C(=N\Cc1ccc(C(=O)NC)cc1)NC1CCCC(S(=O)CC)C1.
What is the InChIKey of 4-[[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]methyl]-N-methylbenzamide?
The InChIKey is AOPLJZHKDFXLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2S/c1-4-22-20(24-17-7-6-8-18(13-17)27(26)5-2)23-14-15-9-11-16(12-10-15)19(25)21-3/h9-12,17-18H,4-8,13-14H2,1-3H3,(H,21,25)(H2,22,23,24).
What are the key properties of 4-[[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]methyl]-N-methylbenzamide?
4-[[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]methyl]-N-methylbenzamide has a molecular weight of 392.57 g/mol, XLogP of 2.18, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]methyl]-N-methylbenzamide is sourced from PubChem (CID 109438781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).