3-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-N-methylbenzamide

C19H30N4O2 — CID 111979205

IUPAC3-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-N-methylbenzamide
SMILESCCN/C(=N\CCc1cccc(C(=O)NC)c1)NC1CCC(O)CC1
InChIInChI=1S/C19H30N4O2/c1-3-21-19(23-16-7-9-17(24)10-8-16)22-12-11-14-5-4-6-15(13-14)18(25)20-2/h4-6,13,16-17,24H,3,7-12H2,1-2H3,(H,20,25)(H2,21,22,23)
InChIKeyNXXCQSPQTXCPRR-UHFFFAOYSA-N
MW346.48 g/mol
LogP1.45
Rot. Bonds6

About 3-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-N-methylbenzamide

3-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-N-methylbenzamide (PubChem CID 111979205) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 g/mol. Its IUPAC name is 3-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-N-methylbenzamide
PubChem CID111979205
Molecular FormulaC19H30N4O2
Molecular Weight346.48 g/mol
Exact Mass346.24
IUPAC Name3-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-N-methylbenzamide
SMILESCCN/C(=N\CCc1cccc(C(=O)NC)c1)NC1CCC(O)CC1
InChIInChI=1S/C19H30N4O2/c1-3-21-19(23-16-7-9-17(24)10-8-16)22-12-11-14-5-4-6-15(13-14)18(25)20-2/h4-6,13,16-17,24H,3,7-12H2,1-2H3,(H,20,25)(H2,21,22,23)
InChIKeyNXXCQSPQTXCPRR-UHFFFAOYSA-N
XLogP1.45
TPSA85.75 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 51.45
H-Bond Donors ≤ 54
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

3-[2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 75424046
3-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111979444
3-[2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668685
1-cyclopropyl-3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]guanidine
CID 110988488
4-[[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]methyl]-N-methylbenzamide
CID 111189760
3-[2-[[N'-[2-(cyclopropylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634142
1-cyclopropyl-3-ethyl-2-[2-(3-fluorophenyl)ethyl]guanidine
CID 110989245
3-[2-[[dimethylamino(ethylamino)methylidene]amino]ethyl]-N-methylbenzamide
CID 111632276
methyl 4-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]benzoate;hydroiodide
CID 111190193
3-[2-[[ethylamino-(heptan-2-ylamino)methylidene]amino]ethyl]-N-methylbenzamide
CID 111773160
3-[2-[[ethylamino-(3,4,5-trimethoxyanilino)methylidene]amino]ethyl]-N-methylbenzamide
CID 111772476
3-[2-[[N-ethyl-N'-[2-(1-methylpiperidin-4-yl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631946

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-N-methylbenzamide?
The IUPAC name of 3-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-N-methylbenzamide (CID 111979205) is 3-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-N-methylbenzamide.
What is the SMILES notation for 3-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-N-methylbenzamide?
The canonical SMILES for 3-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-N-methylbenzamide is CCN/C(=N\CCc1cccc(C(=O)NC)c1)NC1CCC(O)CC1.
What is the InChIKey of 3-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-N-methylbenzamide?
The InChIKey is NXXCQSPQTXCPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2/c1-3-21-19(23-16-7-9-17(24)10-8-16)22-12-11-14-5-4-6-15(13-14)18(25)20-2/h4-6,13,16-17,24H,3,7-12H2,1-2H3,(H,20,25)(H2,21,22,23).
What are the key properties of 3-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-N-methylbenzamide?
3-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-N-methylbenzamide has a molecular weight of 346.48 g/mol, XLogP of 1.45, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-N-methylbenzamide is sourced from PubChem (CID 111979205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).