2-[4-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide

C22H37IN4O3 — CID 111239290

IUPAC2-[4-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
SMILESCCCCOCCCN/C(=N\C)NCCc1ccc(OCC(=O)NC2CC2)cc1.I
InChIInChI=1S/C22H36N4O3.HI/c1-3-4-15-28-16-5-13-24-22(23-2)25-14-12-18-6-10-20(11-7-18)29-17-21(27)26-19-8-9-19;/h6-7,10-11,19H,3-5,8-9,12-17H2,1-2H3,(H,26,27)(H2,23,24,25);1H
InChIKeyCVHYOAMEZXIPFE-UHFFFAOYSA-N
MW532.47 g/mol
LogP2.88
Rot. Bonds14

About 2-[4-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide

2-[4-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide (PubChem CID 111239290) has the molecular formula C22H37IN4O3 and a molecular weight of 532.47 g/mol. Its IUPAC name is 2-[4-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[4-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
PubChem CID111239290
Molecular FormulaC22H37IN4O3
Molecular Weight532.47 g/mol
Exact Mass532.19
IUPAC Name2-[4-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
SMILESCCCCOCCCN/C(=N\C)NCCc1ccc(OCC(=O)NC2CC2)cc1.I
InChIInChI=1S/C22H36N4O3.HI/c1-3-4-15-28-16-5-13-24-22(23-2)25-14-12-18-6-10-20(11-7-18)29-17-21(27)26-19-8-9-19;/h6-7,10-11,19H,3-5,8-9,12-17H2,1-2H3,(H,26,27)(H2,23,24,25);1H
InChIKeyCVHYOAMEZXIPFE-UHFFFAOYSA-N
XLogP2.88
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.47
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111006653
N-cyclopropyl-2-[4-[2-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111276827
N-cyclopropyl-2-[4-[2-[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111644744
N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 109471417
N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111372778
N-cyclopropyl-2-[4-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]phenoxy]acetamide
CID 111130382
2-[4-[2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 111159372
N-cyclopropyl-2-[4-[2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111395280
N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111372779
1-[2-(4-butoxyphenyl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111224474
N-cyclopropyl-2-[4-[2-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111678654
N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 110971170

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide?
The IUPAC name of 2-[4-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide (CID 111239290) is 2-[4-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide.
What is the SMILES notation for 2-[4-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide?
The canonical SMILES for 2-[4-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide is CCCCOCCCN/C(=N\C)NCCc1ccc(OCC(=O)NC2CC2)cc1.I.
What is the InChIKey of 2-[4-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide?
The InChIKey is CVHYOAMEZXIPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3.HI/c1-3-4-15-28-16-5-13-24-22(23-2)25-14-12-18-6-10-20(11-7-18)29-17-21(27)26-19-8-9-19;/h6-7,10-11,19H,3-5,8-9,12-17H2,1-2H3,(H,26,27)(H2,23,24,25);1H.
What are the key properties of 2-[4-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide?
2-[4-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide has a molecular weight of 532.47 g/mol, XLogP of 2.88, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide is sourced from PubChem (CID 111239290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).