2-[4-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide

C21H33IN4O2 — CID 110992692

IUPAC2-[4-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
SMILESCCN/C(=N\CCc1ccc(OCC(=O)NC2CC2)cc1)NC1CCCC1.I
InChIInChI=1S/C21H32N4O2.HI/c1-2-22-21(25-17-5-3-4-6-17)23-14-13-16-7-11-19(12-8-16)27-15-20(26)24-18-9-10-18;/h7-8,11-12,17-18H,2-6,9-10,13-15H2,1H3,(H,24,26)(H2,22,23,25);1H
InChIKeyXZLYWKFXEHGOEL-UHFFFAOYSA-N
MW500.43 g/mol
LogP3.00
Rot. Bonds9

About 2-[4-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide

2-[4-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide (PubChem CID 110992692) has the molecular formula C21H33IN4O2 and a molecular weight of 500.43 g/mol. Its IUPAC name is 2-[4-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[4-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
PubChem CID110992692
Molecular FormulaC21H33IN4O2
Molecular Weight500.43 g/mol
Exact Mass500.16
IUPAC Name2-[4-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
SMILESCCN/C(=N\CCc1ccc(OCC(=O)NC2CC2)cc1)NC1CCCC1.I
InChIInChI=1S/C21H32N4O2.HI/c1-2-22-21(25-17-5-3-4-6-17)23-14-13-16-7-11-19(12-8-16)27-15-20(26)24-18-9-10-18;/h7-8,11-12,17-18H,2-6,9-10,13-15H2,1H3,(H,24,26)(H2,22,23,25);1H
InChIKeyXZLYWKFXEHGOEL-UHFFFAOYSA-N
XLogP3.00
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.43
LogP ≤ 53.00
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-2-[4-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]phenoxy]acetamide
CID 111190628
N-cyclopropyl-2-[4-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]phenoxy]acetamide
CID 111130382
N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-(4-methylpentyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111943365
N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-(3-phenoxypropyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111418572
2-[4-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 111883012
N-cyclopropyl-2-[4-[2-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]ethyl]phenoxy]acetamide
CID 111373533
2-[2-(4-cyclopentyloxyphenyl)ethyl]-1-cyclopropyl-3-ethylguanidine
CID 110988788
2-[4-[2-[[amino-(propan-2-ylamino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 111075242
N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-[2-(2-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111362741
1-cyclopropyl-3-ethyl-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 110987715
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-[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]ethyl]phenoxy]acetamide
CID 111211707

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide?
The IUPAC name of 2-[4-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide (CID 110992692) is 2-[4-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide.
What is the SMILES notation for 2-[4-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide?
The canonical SMILES for 2-[4-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide is CCN/C(=N\CCc1ccc(OCC(=O)NC2CC2)cc1)NC1CCCC1.I.
What is the InChIKey of 2-[4-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide?
The InChIKey is XZLYWKFXEHGOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2.HI/c1-2-22-21(25-17-5-3-4-6-17)23-14-13-16-7-11-19(12-8-16)27-15-20(26)24-18-9-10-18;/h7-8,11-12,17-18H,2-6,9-10,13-15H2,1H3,(H,24,26)(H2,22,23,25);1H.
What are the key properties of 2-[4-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide?
2-[4-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide has a molecular weight of 500.43 g/mol, XLogP of 3.00, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide is sourced from PubChem (CID 110992692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).