2-[4-[[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide

C23H31ClN4O3 — CID 111305727

IUPAC2-[4-[[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide
SMILESCCNC(=O)COc1ccc(C/N=C(\NCC)N(C)Cc2cccc(Cl)c2)cc1OC
InChIInChI=1S/C23H31ClN4O3/c1-5-25-22(29)16-31-20-11-10-17(13-21(20)30-4)14-27-23(26-6-2)28(3)15-18-8-7-9-19(24)12-18/h7-13H,5-6,14-16H2,1-4H3,(H,25,29)(H,26,27)
InChIKeyCPSMWWRNZYETMW-UHFFFAOYSA-N
MW446.98 g/mol
LogP3.46
Rot. Bonds10

About 2-[4-[[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide

2-[4-[[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide (PubChem CID 111305727) has the molecular formula C23H31ClN4O3 and a molecular weight of 446.98 g/mol. Its IUPAC name is 2-[4-[[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide.

Molecular Properties

Compound Name2-[4-[[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide
PubChem CID111305727
Molecular FormulaC23H31ClN4O3
Molecular Weight446.98 g/mol
Exact Mass446.21
IUPAC Name2-[4-[[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide
SMILESCCNC(=O)COc1ccc(C/N=C(\NCC)N(C)Cc2cccc(Cl)c2)cc1OC
InChIInChI=1S/C23H31ClN4O3/c1-5-25-22(29)16-31-20-11-10-17(13-21(20)30-4)14-27-23(26-6-2)28(3)15-18-8-7-9-19(24)12-18/h7-13H,5-6,14-16H2,1-4H3,(H,25,29)(H,26,27)
InChIKeyCPSMWWRNZYETMW-UHFFFAOYSA-N
XLogP3.46
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.98
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-benzyl-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methylguanidine
CID 110950448
N-ethyl-2-[4-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-2-methoxyphenoxy]acetamide
CID 111900067
2-[3-[[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111984216
3-[[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111241462
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-1-methylguanidine
CID 111241441
1-[(4-ethoxyphenyl)methyl]-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methylguanidine
CID 111274673
2-[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111305994
N-ethyl-2-[4-[[[ethylamino(propylamino)methylidene]amino]methyl]-2-methoxyphenoxy]acetamide;hydroiodide
CID 111227558
3-[[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111241031
N-[(3-chlorophenyl)methyl]-2-(2-methoxy-4-methylphenoxy)-N-methylacetamide
CID 78770504
1-[(3-chlorophenyl)methyl]-3-ethyl-2-(3-methoxypropyl)-1-methylguanidine;hydroiodide
CID 111305968
2-[4-[[[amino-(2,6-diethylanilino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide
CID 111048129

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide?
The IUPAC name of 2-[4-[[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide (CID 111305727) is 2-[4-[[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide.
What is the SMILES notation for 2-[4-[[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide?
The canonical SMILES for 2-[4-[[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide is CCNC(=O)COc1ccc(C/N=C(\NCC)N(C)Cc2cccc(Cl)c2)cc1OC.
What is the InChIKey of 2-[4-[[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide?
The InChIKey is CPSMWWRNZYETMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN4O3/c1-5-25-22(29)16-31-20-11-10-17(13-21(20)30-4)14-27-23(26-6-2)28(3)15-18-8-7-9-19(24)12-18/h7-13H,5-6,14-16H2,1-4H3,(H,25,29)(H,26,27).
What are the key properties of 2-[4-[[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide?
2-[4-[[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide has a molecular weight of 446.98 g/mol, XLogP of 3.46, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide is sourced from PubChem (CID 111305727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).