3-[[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide

C23H37IN4O2 — CID 111255982

IUPAC3-[[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NCC2CCCO2)c1)NC1CCC(C)CC1.I
InChIInChI=1S/C23H36N4O2.HI/c1-3-24-23(27-20-11-9-17(2)10-12-20)26-15-18-6-4-7-19(14-18)22(28)25-16-21-8-5-13-29-21;/h4,6-7,14,17,20-21H,3,5,8-13,15-16H2,1-2H3,(H,25,28)(H2,24,26,27);1H
InChIKeyYWHDDGFZAMIWAM-UHFFFAOYSA-N
MW528.48 g/mol
LogP3.85
Rot. Bonds7

About 3-[[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide

3-[[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide (PubChem CID 111255982) has the molecular formula C23H37IN4O2 and a molecular weight of 528.48 g/mol. Its IUPAC name is 3-[[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
PubChem CID111255982
Molecular FormulaC23H37IN4O2
Molecular Weight528.48 g/mol
Exact Mass528.20
IUPAC Name3-[[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NCC2CCCO2)c1)NC1CCC(C)CC1.I
InChIInChI=1S/C23H36N4O2.HI/c1-3-24-23(27-20-11-9-17(2)10-12-20)26-15-18-6-4-7-19(14-18)22(28)25-16-21-8-5-13-29-21;/h4,6-7,14,17,20-21H,3,5,8-13,15-16H2,1-2H3,(H,25,28)(H2,24,26,27);1H
InChIKeyYWHDDGFZAMIWAM-UHFFFAOYSA-N
XLogP3.85
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.48
LogP ≤ 53.85
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

3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
CID 111528996
3-[[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111257024
3-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
CID 111877280
3-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
CID 111628705
N-[3-[[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111256464
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]benzamide
CID 111138299
3-[[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 111415833
3-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 111628706
3-[[[ethylamino-(2-phenoxyethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 111004845
3-[[[ethylamino-[(2-methyl-2-piperidin-1-ylpropyl)amino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 111320482
3-[[[ethylamino-[(4-fluoro-3-methylphenyl)methylamino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 111853852
N-tert-butyl-3-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110989128

Frequently Asked Questions

What is the IUPAC name of 3-[[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide?
The IUPAC name of 3-[[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide (CID 111255982) is 3-[[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide.
What is the SMILES notation for 3-[[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide?
The canonical SMILES for 3-[[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide is CCN/C(=N\Cc1cccc(C(=O)NCC2CCCO2)c1)NC1CCC(C)CC1.I.
What is the InChIKey of 3-[[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide?
The InChIKey is YWHDDGFZAMIWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O2.HI/c1-3-24-23(27-20-11-9-17(2)10-12-20)26-15-18-6-4-7-19(14-18)22(28)25-16-21-8-5-13-29-21;/h4,6-7,14,17,20-21H,3,5,8-13,15-16H2,1-2H3,(H,25,28)(H2,24,26,27);1H.
What are the key properties of 3-[[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide?
3-[[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide has a molecular weight of 528.48 g/mol, XLogP of 3.85, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide is sourced from PubChem (CID 111255982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).