2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide

C20H28IN5O2 — CID 111007664

IUPAC2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
SMILESC/N=C(/NCC(=O)Nc1ccccc1)NCC(c1ccco1)N1CCCC1.I
InChIInChI=1S/C20H27N5O2.HI/c1-21-20(23-15-19(26)24-16-8-3-2-4-9-16)22-14-17(18-10-7-13-27-18)25-11-5-6-12-25;/h2-4,7-10,13,17H,5-6,11-12,14-15H2,1H3,(H,24,26)(H2,21,22,23);1H
InChIKeyUTABXTUEMVCLOD-UHFFFAOYSA-N
MW497.38 g/mol
LogP2.84
Rot. Bonds7

About 2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide

2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide (PubChem CID 111007664) has the molecular formula C20H28IN5O2 and a molecular weight of 497.38 g/mol. Its IUPAC name is 2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
PubChem CID111007664
Molecular FormulaC20H28IN5O2
Molecular Weight497.38 g/mol
Exact Mass497.13
IUPAC Name2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
SMILESC/N=C(/NCC(=O)Nc1ccccc1)NCC(c1ccco1)N1CCCC1.I
InChIInChI=1S/C20H27N5O2.HI/c1-21-20(23-15-19(26)24-16-8-3-2-4-9-16)22-14-17(18-10-7-13-27-18)25-11-5-6-12-25;/h2-4,7-10,13,17H,5-6,11-12,14-15H2,1H3,(H,24,26)(H2,21,22,23);1H
InChIKeyUTABXTUEMVCLOD-UHFFFAOYSA-N
XLogP2.84
TPSA81.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.38
LogP ≤ 52.84
H-Bond Donors ≤ 53
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

2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide
CID 111008773
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111304156
N-[4-[[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide
CID 111304681
N-(furan-2-ylmethyl)-2-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111326339
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111008846
N-[4-[2-[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111303651
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 71931332
1-[2-(azepan-1-yl)-2-(furan-2-yl)ethyl]-3-phenylurea
CID 112503366
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-prop-2-enylguanidine
CID 110981921
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109410120
1-[4-[[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111008357
1-(2,2-dicyclopropylethyl)-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111499884

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide?
The IUPAC name of 2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide (CID 111007664) is 2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide?
The canonical SMILES for 2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide is C/N=C(/NCC(=O)Nc1ccccc1)NCC(c1ccco1)N1CCCC1.I.
What is the InChIKey of 2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide?
The InChIKey is UTABXTUEMVCLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2.HI/c1-21-20(23-15-19(26)24-16-8-3-2-4-9-16)22-14-17(18-10-7-13-27-18)25-11-5-6-12-25;/h2-4,7-10,13,17H,5-6,11-12,14-15H2,1H3,(H,24,26)(H2,21,22,23);1H.
What are the key properties of 2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide?
2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide has a molecular weight of 497.38 g/mol, XLogP of 2.84, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide is sourced from PubChem (CID 111007664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).