4-[[[ethylamino-[(2-hydroxy-2-phenylpropyl)amino]methylidene]amino]methyl]-N-methylbenzamide

C21H28N4O2 — CID 109417576

IUPAC4-[[[ethylamino-[(2-hydroxy-2-phenylpropyl)amino]methylidene]amino]methyl]-N-methylbenzamide
SMILESCCN/C(=N\Cc1ccc(C(=O)NC)cc1)NCC(C)(O)c1ccccc1
InChIInChI=1S/C21H28N4O2/c1-4-23-20(25-15-21(2,27)18-8-6-5-7-9-18)24-14-16-10-12-17(13-11-16)19(26)22-3/h5-13,27H,4,14-15H2,1-3H3,(H,22,26)(H2,23,24,25)
InChIKeyZNADSTXVPILPHJ-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.01
Rot. Bonds7

About 4-[[[ethylamino-[(2-hydroxy-2-phenylpropyl)amino]methylidene]amino]methyl]-N-methylbenzamide

4-[[[ethylamino-[(2-hydroxy-2-phenylpropyl)amino]methylidene]amino]methyl]-N-methylbenzamide (PubChem CID 109417576) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 4-[[[ethylamino-[(2-hydroxy-2-phenylpropyl)amino]methylidene]amino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[[ethylamino-[(2-hydroxy-2-phenylpropyl)amino]methylidene]amino]methyl]-N-methylbenzamide
PubChem CID109417576
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name4-[[[ethylamino-[(2-hydroxy-2-phenylpropyl)amino]methylidene]amino]methyl]-N-methylbenzamide
SMILESCCN/C(=N\Cc1ccc(C(=O)NC)cc1)NCC(C)(O)c1ccccc1
InChIInChI=1S/C21H28N4O2/c1-4-23-20(25-15-21(2,27)18-8-6-5-7-9-18)24-14-16-10-12-17(13-11-16)19(26)22-3/h5-13,27H,4,14-15H2,1-3H3,(H,22,26)(H2,23,24,25)
InChIKeyZNADSTXVPILPHJ-UHFFFAOYSA-N
XLogP2.01
TPSA85.75 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.01
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

4-[[[ethylamino-[[2-(furan-2-yl)-2-hydroxypropyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111672471
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine
CID 109418390
2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109417657
N-[4-[[[ethylamino-[(2-hydroxy-2-phenylpropyl)amino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 109417928
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
CID 109418583
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine
CID 109418128
3-[[[ethylamino-[(2-hydroxy-2-phenylpropyl)amino]methylidene]amino]methyl]benzamide
CID 109418216
4-[[[ethylamino-[(2-ethylphenyl)methylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111635752
2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109417621
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 109418408
4-[[[ethylamino-[(2-methyl-2-morpholin-4-ylpropyl)amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111314039
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine
CID 109417820

Frequently Asked Questions

What is the IUPAC name of 4-[[[ethylamino-[(2-hydroxy-2-phenylpropyl)amino]methylidene]amino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[[ethylamino-[(2-hydroxy-2-phenylpropyl)amino]methylidene]amino]methyl]-N-methylbenzamide (CID 109417576) is 4-[[[ethylamino-[(2-hydroxy-2-phenylpropyl)amino]methylidene]amino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[[ethylamino-[(2-hydroxy-2-phenylpropyl)amino]methylidene]amino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[[ethylamino-[(2-hydroxy-2-phenylpropyl)amino]methylidene]amino]methyl]-N-methylbenzamide is CCN/C(=N\Cc1ccc(C(=O)NC)cc1)NCC(C)(O)c1ccccc1.
What is the InChIKey of 4-[[[ethylamino-[(2-hydroxy-2-phenylpropyl)amino]methylidene]amino]methyl]-N-methylbenzamide?
The InChIKey is ZNADSTXVPILPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-4-23-20(25-15-21(2,27)18-8-6-5-7-9-18)24-14-16-10-12-17(13-11-16)19(26)22-3/h5-13,27H,4,14-15H2,1-3H3,(H,22,26)(H2,23,24,25).
What are the key properties of 4-[[[ethylamino-[(2-hydroxy-2-phenylpropyl)amino]methylidene]amino]methyl]-N-methylbenzamide?
4-[[[ethylamino-[(2-hydroxy-2-phenylpropyl)amino]methylidene]amino]methyl]-N-methylbenzamide has a molecular weight of 368.48 g/mol, XLogP of 2.01, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[ethylamino-[(2-hydroxy-2-phenylpropyl)amino]methylidene]amino]methyl]-N-methylbenzamide is sourced from PubChem (CID 109417576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).