N-cyclopropyl-2-[4-[2-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide

C22H32IN5O3 — CID 109430434

IUPACN-cyclopropyl-2-[4-[2-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)NCCc1ccc(OCC(=O)NC2CC2)cc1.I
InChIInChI=1S/C22H31N5O3.HI/c1-4-23-22(25-13-21-26-15(2)16(3)30-21)24-12-11-17-5-9-19(10-6-17)29-14-20(28)27-18-7-8-18;/h5-6,9-10,18H,4,7-8,11-14H2,1-3H3,(H,27,28)(H2,23,24,25);1H
InChIKeyUZKRKKHTMMVNSE-UHFFFAOYSA-N
MW541.43 g/mol
LogP2.86
Rot. Bonds10

About N-cyclopropyl-2-[4-[2-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide

N-cyclopropyl-2-[4-[2-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide (PubChem CID 109430434) has the molecular formula C22H32IN5O3 and a molecular weight of 541.43 g/mol. Its IUPAC name is N-cyclopropyl-2-[4-[2-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

Compound NameN-cyclopropyl-2-[4-[2-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
PubChem CID109430434
Molecular FormulaC22H32IN5O3
Molecular Weight541.43 g/mol
Exact Mass541.15
IUPAC NameN-cyclopropyl-2-[4-[2-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)NCCc1ccc(OCC(=O)NC2CC2)cc1.I
InChIInChI=1S/C22H31N5O3.HI/c1-4-23-22(25-13-21-26-15(2)16(3)30-21)24-12-11-17-5-9-19(10-6-17)29-14-20(28)27-18-7-8-18;/h5-6,9-10,18H,4,7-8,11-14H2,1-3H3,(H,27,28)(H2,23,24,25);1H
InChIKeyUZKRKKHTMMVNSE-UHFFFAOYSA-N
XLogP2.86
TPSA100.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.43
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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CID 109432086
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CID 111170254
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'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111636773
N-cyclopropyl-2-[4-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]phenoxy]acetamide
CID 111130382
2-[4-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide
CID 111175579
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CID 111418572
N-tert-butyl-2-[[[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111385283
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'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111188438
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'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[4-[2-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide?
The IUPAC name of N-cyclopropyl-2-[4-[2-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide (CID 109430434) is N-cyclopropyl-2-[4-[2-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide.
What is the SMILES notation for N-cyclopropyl-2-[4-[2-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide?
The canonical SMILES for N-cyclopropyl-2-[4-[2-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide is CCN/C(=N\Cc1nc(C)c(C)o1)NCCc1ccc(OCC(=O)NC2CC2)cc1.I.
What is the InChIKey of N-cyclopropyl-2-[4-[2-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide?
The InChIKey is UZKRKKHTMMVNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3.HI/c1-4-23-22(25-13-21-26-15(2)16(3)30-21)24-12-11-17-5-9-19(10-6-17)29-14-20(28)27-18-7-8-18;/h5-6,9-10,18H,4,7-8,11-14H2,1-3H3,(H,27,28)(H2,23,24,25);1H.
What are the key properties of N-cyclopropyl-2-[4-[2-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide?
N-cyclopropyl-2-[4-[2-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide has a molecular weight of 541.43 g/mol, XLogP of 2.86, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[4-[2-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 109430434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).