4-[[[[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide

C21H26Cl2N4O2 — CID 109492724

IUPAC4-[[[[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(C/N=C(\NCC)NCC(O)c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C21H26Cl2N4O2/c1-3-24-20(29)15-7-5-14(6-8-15)12-26-21(25-4-2)27-13-19(28)16-9-17(22)11-18(23)10-16/h5-11,19,28H,3-4,12-13H2,1-2H3,(H,24,29)(H2,25,26,27)
InChIKeyYDAJDQUSGRASBZ-UHFFFAOYSA-N
MW437.37 g/mol
LogP3.53
Rot. Bonds8

About 4-[[[[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide

4-[[[[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide (PubChem CID 109492724) has the molecular formula C21H26Cl2N4O2 and a molecular weight of 437.37 g/mol. Its IUPAC name is 4-[[[[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide.

Molecular Properties

Compound Name4-[[[[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide
PubChem CID109492724
Molecular FormulaC21H26Cl2N4O2
Molecular Weight437.37 g/mol
Exact Mass436.14
IUPAC Name4-[[[[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(C/N=C(\NCC)NCC(O)c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C21H26Cl2N4O2/c1-3-24-20(29)15-7-5-14(6-8-15)12-26-21(25-4-2)27-13-19(28)16-9-17(22)11-18(23)10-16/h5-11,19,28H,3-4,12-13H2,1-2H3,(H,24,29)(H2,25,26,27)
InChIKeyYDAJDQUSGRASBZ-UHFFFAOYSA-N
XLogP3.53
TPSA85.75 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.37
LogP ≤ 53.53
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

1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 109492218
5-[[[[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide
CID 109492710
1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109492667
2-[(4-chlorophenyl)methyl]-1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine
CID 111757142
4-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 109491402
1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(1H-pyrazol-5-ylmethyl)guanidine
CID 109492429
3-[[[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-ethyl-2,2-dimethylpropanamide;hydroiodide
CID 109492719
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 111183298
N-ethyl-4-[[[ethylamino-(propan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111124820
1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111245214
1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 109492532
N-ethyl-4-[[[ethylamino-(2-methoxyethylamino)methylidene]amino]methyl]benzamide
CID 110939088

Frequently Asked Questions

What is the IUPAC name of 4-[[[[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide?
The IUPAC name of 4-[[[[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide (CID 109492724) is 4-[[[[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide.
What is the SMILES notation for 4-[[[[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide?
The canonical SMILES for 4-[[[[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide is CCNC(=O)c1ccc(C/N=C(\NCC)NCC(O)c2cc(Cl)cc(Cl)c2)cc1.
What is the InChIKey of 4-[[[[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide?
The InChIKey is YDAJDQUSGRASBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl2N4O2/c1-3-24-20(29)15-7-5-14(6-8-15)12-26-21(25-4-2)27-13-19(28)16-9-17(22)11-18(23)10-16/h5-11,19,28H,3-4,12-13H2,1-2H3,(H,24,29)(H2,25,26,27).
What are the key properties of 4-[[[[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide?
4-[[[[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide has a molecular weight of 437.37 g/mol, XLogP of 3.53, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide is sourced from PubChem (CID 109492724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).