N-ethyl-3-[[[ethylamino-[2-(2-methylphenoxy)propylamino]methylidene]amino]methyl]benzamide

C23H32N4O2 — CID 111686574

IUPACN-ethyl-3-[[[ethylamino-[2-(2-methylphenoxy)propylamino]methylidene]amino]methyl]benzamide
SMILESCCNC(=O)c1cccc(C/N=C(\NCC)NCC(C)Oc2ccccc2C)c1
InChIInChI=1S/C23H32N4O2/c1-5-24-22(28)20-12-9-11-19(14-20)16-27-23(25-6-2)26-15-18(4)29-21-13-8-7-10-17(21)3/h7-14,18H,5-6,15-16H2,1-4H3,(H,24,28)(H2,25,26,27)
InChIKeyCTASPUOVAAYSFZ-UHFFFAOYSA-N
MW396.54 g/mol
LogP3.27
Rot. Bonds9

About N-ethyl-3-[[[ethylamino-[2-(2-methylphenoxy)propylamino]methylidene]amino]methyl]benzamide

N-ethyl-3-[[[ethylamino-[2-(2-methylphenoxy)propylamino]methylidene]amino]methyl]benzamide (PubChem CID 111686574) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is N-ethyl-3-[[[ethylamino-[2-(2-methylphenoxy)propylamino]methylidene]amino]methyl]benzamide.

Molecular Properties

Compound NameN-ethyl-3-[[[ethylamino-[2-(2-methylphenoxy)propylamino]methylidene]amino]methyl]benzamide
PubChem CID111686574
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC NameN-ethyl-3-[[[ethylamino-[2-(2-methylphenoxy)propylamino]methylidene]amino]methyl]benzamide
SMILESCCNC(=O)c1cccc(C/N=C(\NCC)NCC(C)Oc2ccccc2C)c1
InChIInChI=1S/C23H32N4O2/c1-5-24-22(28)20-12-9-11-19(14-20)16-27-23(25-6-2)26-15-18(4)29-21-13-8-7-10-17(21)3/h7-14,18H,5-6,15-16H2,1-4H3,(H,24,28)(H2,25,26,27)
InChIKeyCTASPUOVAAYSFZ-UHFFFAOYSA-N
XLogP3.27
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 53.27
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

3-[[[ethylamino-[2-(2-fluorophenoxy)propylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111684541
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[2-(2-fluorophenoxy)propylamino]methylidene]amino]methyl]benzamide
CID 111684316
N-ethyl-2-[[ethylamino-[2-(2-methylphenoxy)propylamino]methylidene]amino]acetamide;hydroiodide
CID 111686449
1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111503541
N-[3-[[[ethylamino-[2-(2-methylphenoxy)propylamino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111687087
3-[[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]methyl]-N-propylbenzamide
CID 111686266
N-[3-[[[ethylamino-[2-(2-methylphenoxy)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111686344
1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111686756
1-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]-3-[2-(2-methylphenoxy)propyl]guanidine
CID 111686746
N-ethyl-3-[[[ethylamino-[2-(4-methylphenyl)propylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111622083
1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111686791
3-[[[ethylamino-(2-methylpropylamino)methylidene]amino]methyl]-N-propylbenzamide
CID 111179415

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[[[ethylamino-[2-(2-methylphenoxy)propylamino]methylidene]amino]methyl]benzamide?
The IUPAC name of N-ethyl-3-[[[ethylamino-[2-(2-methylphenoxy)propylamino]methylidene]amino]methyl]benzamide (CID 111686574) is N-ethyl-3-[[[ethylamino-[2-(2-methylphenoxy)propylamino]methylidene]amino]methyl]benzamide.
What is the SMILES notation for N-ethyl-3-[[[ethylamino-[2-(2-methylphenoxy)propylamino]methylidene]amino]methyl]benzamide?
The canonical SMILES for N-ethyl-3-[[[ethylamino-[2-(2-methylphenoxy)propylamino]methylidene]amino]methyl]benzamide is CCNC(=O)c1cccc(C/N=C(\NCC)NCC(C)Oc2ccccc2C)c1.
What is the InChIKey of N-ethyl-3-[[[ethylamino-[2-(2-methylphenoxy)propylamino]methylidene]amino]methyl]benzamide?
The InChIKey is CTASPUOVAAYSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-5-24-22(28)20-12-9-11-19(14-20)16-27-23(25-6-2)26-15-18(4)29-21-13-8-7-10-17(21)3/h7-14,18H,5-6,15-16H2,1-4H3,(H,24,28)(H2,25,26,27).
What are the key properties of N-ethyl-3-[[[ethylamino-[2-(2-methylphenoxy)propylamino]methylidene]amino]methyl]benzamide?
N-ethyl-3-[[[ethylamino-[2-(2-methylphenoxy)propylamino]methylidene]amino]methyl]benzamide has a molecular weight of 396.54 g/mol, XLogP of 3.27, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[[[ethylamino-[2-(2-methylphenoxy)propylamino]methylidene]amino]methyl]benzamide is sourced from PubChem (CID 111686574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).