2-[4-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide

C23H29ClN4O2 — CID 111175579

IUPAC2-[4-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide
SMILESCCN/C(=N\Cc1ccccc1Cl)NCCc1ccc(OCC(=O)NC2CC2)cc1
InChIInChI=1S/C23H29ClN4O2/c1-2-25-23(27-15-18-5-3-4-6-21(18)24)26-14-13-17-7-11-20(12-8-17)30-16-22(29)28-19-9-10-19/h3-8,11-12,19H,2,9-10,13-16H2,1H3,(H,28,29)(H2,25,26,27)
InChIKeyKHLBAMQABLZNIN-UHFFFAOYSA-N
MW428.96 g/mol
LogP3.30
Rot. Bonds10

About 2-[4-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide

2-[4-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide (PubChem CID 111175579) has the molecular formula C23H29ClN4O2 and a molecular weight of 428.96 g/mol. Its IUPAC name is 2-[4-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[4-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide
PubChem CID111175579
Molecular FormulaC23H29ClN4O2
Molecular Weight428.96 g/mol
Exact Mass428.20
IUPAC Name2-[4-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide
SMILESCCN/C(=N\Cc1ccccc1Cl)NCCc1ccc(OCC(=O)NC2CC2)cc1
InChIInChI=1S/C23H29ClN4O2/c1-2-25-23(27-15-18-5-3-4-6-21(18)24)26-14-13-17-7-11-20(12-8-17)30-16-22(29)28-19-9-10-19/h3-8,11-12,19H,2,9-10,13-16H2,1H3,(H,28,29)(H2,25,26,27)
InChIKeyKHLBAMQABLZNIN-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-[4-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 111883012
N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111636773
N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-[2-(2-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111362741
N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-(3-phenoxypropyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111418572
N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111340526
N-cyclopropyl-2-[4-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]phenoxy]acetamide
CID 111130382
2-[3-[[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 111196547
N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111608231
N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111523321
N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-(4-methylpentyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111943365
2-[3-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N-cyclopropylacetamide
CID 111357998
3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-cyclohexylpropanamide;hydroiodide
CID 111174586

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide?
The IUPAC name of 2-[4-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide (CID 111175579) is 2-[4-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide.
What is the SMILES notation for 2-[4-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide?
The canonical SMILES for 2-[4-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide is CCN/C(=N\Cc1ccccc1Cl)NCCc1ccc(OCC(=O)NC2CC2)cc1.
What is the InChIKey of 2-[4-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide?
The InChIKey is KHLBAMQABLZNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O2/c1-2-25-23(27-15-18-5-3-4-6-21(18)24)26-14-13-17-7-11-20(12-8-17)30-16-22(29)28-19-9-10-19/h3-8,11-12,19H,2,9-10,13-16H2,1H3,(H,28,29)(H2,25,26,27).
What are the key properties of 2-[4-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide?
2-[4-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]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-[4-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide is sourced from PubChem (CID 111175579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).