2-[3-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N-cyclopropylacetamide

C23H29ClN4O2 — CID 111357998

IUPAC2-[3-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N-cyclopropylacetamide
SMILESCCN/C(=N\Cc1cccc(OCC(=O)NC2CC2)c1)NCCc1cccc(Cl)c1
InChIInChI=1S/C23H29ClN4O2/c1-2-25-23(26-12-11-17-5-3-7-19(24)13-17)27-15-18-6-4-8-21(14-18)30-16-22(29)28-20-9-10-20/h3-8,13-14,20H,2,9-12,15-16H2,1H3,(H,28,29)(H2,25,26,27)
InChIKeyOTOZUEQGJSCQMH-UHFFFAOYSA-N
MW428.96 g/mol
LogP3.30
Rot. Bonds10

About 2-[3-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N-cyclopropylacetamide

2-[3-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N-cyclopropylacetamide (PubChem CID 111357998) has the molecular formula C23H29ClN4O2 and a molecular weight of 428.96 g/mol. Its IUPAC name is 2-[3-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[3-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N-cyclopropylacetamide
PubChem CID111357998
Molecular FormulaC23H29ClN4O2
Molecular Weight428.96 g/mol
Exact Mass428.20
IUPAC Name2-[3-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N-cyclopropylacetamide
SMILESCCN/C(=N\Cc1cccc(OCC(=O)NC2CC2)c1)NCCc1cccc(Cl)c1
InChIInChI=1S/C23H29ClN4O2/c1-2-25-23(26-12-11-17-5-3-7-19(24)13-17)27-15-18-6-4-8-21(14-18)30-16-22(29)28-20-9-10-20/h3-8,13-14,20H,2,9-12,15-16H2,1H3,(H,28,29)(H2,25,26,27)
InChIKeyOTOZUEQGJSCQMH-UHFFFAOYSA-N
XLogP3.30
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.96
LogP ≤ 53.30
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

2-[3-[[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 111196547
N-cyclopropyl-2-[3-[[[ethylamino-(2-methoxyethylamino)methylidene]amino]methyl]phenoxy]acetamide
CID 110940906
N-cyclopropyl-2-[3-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]phenoxy]acetamide
CID 111192350
2-[3-[[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N-cyclopropylacetamide
CID 111208735
2-[3-[[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]-N-cyclopropylacetamide
CID 111575271
N-cyclopropyl-2-[3-[[[ethylamino-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111387174
2-[4-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide
CID 111175579
N-cyclopropyl-2-[3-[[[ethylamino-[2-(4-methylphenyl)propylamino]methylidene]amino]methyl]phenoxy]acetamide
CID 111621666
N-cyclopropyl-2-[3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111530514
N-cyclopropyl-2-[3-[[[ethylamino-[3-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111370654
N-cyclopropyl-2-[3-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111939536
N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111636773

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N-cyclopropylacetamide?
The IUPAC name of 2-[3-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N-cyclopropylacetamide (CID 111357998) is 2-[3-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N-cyclopropylacetamide.
What is the SMILES notation for 2-[3-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N-cyclopropylacetamide?
The canonical SMILES for 2-[3-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N-cyclopropylacetamide is CCN/C(=N\Cc1cccc(OCC(=O)NC2CC2)c1)NCCc1cccc(Cl)c1.
What is the InChIKey of 2-[3-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N-cyclopropylacetamide?
The InChIKey is OTOZUEQGJSCQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O2/c1-2-25-23(26-12-11-17-5-3-7-19(24)13-17)27-15-18-6-4-8-21(14-18)30-16-22(29)28-20-9-10-20/h3-8,13-14,20H,2,9-12,15-16H2,1H3,(H,28,29)(H2,25,26,27).
What are the key properties of 2-[3-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N-cyclopropylacetamide?
2-[3-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N-cyclopropylacetamide has a molecular weight of 428.96 g/mol, XLogP of 3.30, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N-cyclopropylacetamide is sourced from PubChem (CID 111357998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).