2-[3-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide

C20H34IN5O2 — CID 111261908

IUPAC2-[3-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
SMILESCCN1CCCC1CN/C(=N\C)NCc1cccc(OCC(=O)N(C)C)c1.I
InChIInChI=1S/C20H33N5O2.HI/c1-5-25-11-7-9-17(25)14-23-20(21-2)22-13-16-8-6-10-18(12-16)27-15-19(26)24(3)4;/h6,8,10,12,17H,5,7,9,11,13-15H2,1-4H3,(H2,21,22,23);1H
InChIKeyARXDTDNDNMQZIL-UHFFFAOYSA-N
MW503.43 g/mol
LogP1.92
Rot. Bonds8

About 2-[3-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide

2-[3-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111261908) has the molecular formula C20H34IN5O2 and a molecular weight of 503.43 g/mol. Its IUPAC name is 2-[3-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[3-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
PubChem CID111261908
Molecular FormulaC20H34IN5O2
Molecular Weight503.43 g/mol
Exact Mass503.18
IUPAC Name2-[3-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
SMILESCCN1CCCC1CN/C(=N\C)NCc1cccc(OCC(=O)N(C)C)c1.I
InChIInChI=1S/C20H33N5O2.HI/c1-5-25-11-7-9-17(25)14-23-20(21-2)22-13-16-8-6-10-18(12-16)27-15-19(26)24(3)4;/h6,8,10,12,17H,5,7,9,11,13-15H2,1-4H3,(H2,21,22,23);1H
InChIKeyARXDTDNDNMQZIL-UHFFFAOYSA-N
XLogP1.92
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.43
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 111262012
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine
CID 111262013
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111261167
N-[3-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide
CID 111261555
N,N-dimethyl-2-[3-[[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111359800
N,N-dimethyl-2-[3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]phenoxy]acetamide;hydroiodide
CID 111128630
ethyl 4-[[N-[[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111328920
N-[3-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide
CID 111261137
2-[3-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111160850
2-[3-[[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111223699
2-[3-[[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111609110
N,N-dimethyl-2-[3-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]phenoxy]acetamide;hydroiodide
CID 110979574

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[3-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide (CID 111261908) is 2-[3-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[3-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[3-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide is CCN1CCCC1CN/C(=N\C)NCc1cccc(OCC(=O)N(C)C)c1.I.
What is the InChIKey of 2-[3-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is ARXDTDNDNMQZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O2.HI/c1-5-25-11-7-9-17(25)14-23-20(21-2)22-13-16-8-6-10-18(12-16)27-15-19(26)24(3)4;/h6,8,10,12,17H,5,7,9,11,13-15H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 2-[3-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide?
2-[3-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 503.43 g/mol, XLogP of 1.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111261908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).