2-[4-[2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide

C20H33IN4O2 — CID 111159372

IUPAC2-[4-[2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
SMILESCCCCN(C)/C(=N\C)NCCc1ccc(OCC(=O)NC2CC2)cc1.I
InChIInChI=1S/C20H32N4O2.HI/c1-4-5-14-24(3)20(21-2)22-13-12-16-6-10-18(11-7-16)26-15-19(25)23-17-8-9-17;/h6-7,10-11,17H,4-5,8-9,12-15H2,1-3H3,(H,21,22)(H,23,25);1H
InChIKeyDPZXBWOWVFLFNO-UHFFFAOYSA-N
MW488.41 g/mol
LogP2.81
Rot. Bonds10

About 2-[4-[2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide

2-[4-[2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide (PubChem CID 111159372) has the molecular formula C20H33IN4O2 and a molecular weight of 488.41 g/mol. Its IUPAC name is 2-[4-[2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[4-[2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
PubChem CID111159372
Molecular FormulaC20H33IN4O2
Molecular Weight488.41 g/mol
Exact Mass488.16
IUPAC Name2-[4-[2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
SMILESCCCCN(C)/C(=N\C)NCCc1ccc(OCC(=O)NC2CC2)cc1.I
InChIInChI=1S/C20H32N4O2.HI/c1-4-5-14-24(3)20(21-2)22-13-12-16-6-10-18(11-7-16)26-15-19(25)23-17-8-9-17;/h6-7,10-11,17H,4-5,8-9,12-15H2,1-3H3,(H,21,22)(H,23,25);1H
InChIKeyDPZXBWOWVFLFNO-UHFFFAOYSA-N
XLogP2.81
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 52.81
H-Bond Donors ≤ 52
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-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]phenoxy]acetamide
CID 109496181
N-cyclopropyl-2-[4-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]phenoxy]acetamide;hydroiodide
CID 109483038
2-[4-[2-[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 111305416
2-[4-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 111239290
2-[4-[2-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 111075300
N-cyclopropyl-2-[4-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]phenoxy]acetamide
CID 111130382
ethyl 4-[N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111163827
2-[4-[2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 109444154
N-cyclopropyl-2-[4-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111739039
N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-2-(methylamino)acetamide
CID 119741723
1-butyl-1,2-dimethyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111160009
N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111006653

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide?
The IUPAC name of 2-[4-[2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide (CID 111159372) is 2-[4-[2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide.
What is the SMILES notation for 2-[4-[2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide?
The canonical SMILES for 2-[4-[2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide is CCCCN(C)/C(=N\C)NCCc1ccc(OCC(=O)NC2CC2)cc1.I.
What is the InChIKey of 2-[4-[2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide?
The InChIKey is DPZXBWOWVFLFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2.HI/c1-4-5-14-24(3)20(21-2)22-13-12-16-6-10-18(11-7-16)26-15-19(25)23-17-8-9-17;/h6-7,10-11,17H,4-5,8-9,12-15H2,1-3H3,(H,21,22)(H,23,25);1H.
What are the key properties of 2-[4-[2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide?
2-[4-[2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide has a molecular weight of 488.41 g/mol, XLogP of 2.81, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide is sourced from PubChem (CID 111159372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).