3-[[[ethylamino-(2-phenoxyethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide

C24H32N4O3 — CID 111004845

IUPAC3-[[[ethylamino-(2-phenoxyethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
SMILESCCN/C(=N\Cc1cccc(C(=O)NCC2CCCO2)c1)NCCOc1ccccc1
InChIInChI=1S/C24H32N4O3/c1-2-25-24(26-13-15-31-21-10-4-3-5-11-21)28-17-19-8-6-9-20(16-19)23(29)27-18-22-12-7-14-30-22/h3-6,8-11,16,22H,2,7,12-15,17-18H2,1H3,(H,27,29)(H2,25,26,28)
InChIKeyJTHGBQHCWGFSPM-UHFFFAOYSA-N
MW424.55 g/mol
LogP2.73
Rot. Bonds10

About 3-[[[ethylamino-(2-phenoxyethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide

3-[[[ethylamino-(2-phenoxyethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 111004845) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is 3-[[[ethylamino-(2-phenoxyethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[[[ethylamino-(2-phenoxyethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID111004845
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC Name3-[[[ethylamino-(2-phenoxyethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
SMILESCCN/C(=N\Cc1cccc(C(=O)NCC2CCCO2)c1)NCCOc1ccccc1
InChIInChI=1S/C24H32N4O3/c1-2-25-24(26-13-15-31-21-10-4-3-5-11-21)28-17-19-8-6-9-20(16-19)23(29)27-18-22-12-7-14-30-22/h3-6,8-11,16,22H,2,7,12-15,17-18H2,1H3,(H,27,29)(H2,25,26,28)
InChIKeyJTHGBQHCWGFSPM-UHFFFAOYSA-N
XLogP2.73
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

3-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 111628706
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;hydroiodide
CID 111628705
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]benzamide
CID 111138299
3-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
CID 111877280
N-[3-[[[ethylamino-(2-phenoxyethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111004921
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide
CID 111407851
3-[[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
CID 111255982
3-[[[ethylamino-(3-phenoxypropylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111418612
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
2-benzyl-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 110953498

Frequently Asked Questions

What is the IUPAC name of 3-[[[ethylamino-(2-phenoxyethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 3-[[[ethylamino-(2-phenoxyethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide (CID 111004845) is 3-[[[ethylamino-(2-phenoxyethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 3-[[[ethylamino-(2-phenoxyethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 3-[[[ethylamino-(2-phenoxyethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide is CCN/C(=N\Cc1cccc(C(=O)NCC2CCCO2)c1)NCCOc1ccccc1.
What is the InChIKey of 3-[[[ethylamino-(2-phenoxyethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is JTHGBQHCWGFSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3/c1-2-25-24(26-13-15-31-21-10-4-3-5-11-21)28-17-19-8-6-9-20(16-19)23(29)27-18-22-12-7-14-30-22/h3-6,8-11,16,22H,2,7,12-15,17-18H2,1H3,(H,27,29)(H2,25,26,28).
What are the key properties of 3-[[[ethylamino-(2-phenoxyethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide?
3-[[[ethylamino-(2-phenoxyethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 424.55 g/mol, XLogP of 2.73, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[ethylamino-(2-phenoxyethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 111004845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).