N-(furan-2-ylmethyl)-2-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide

C19H28IN5O2S — CID 111012730

IUPACN-(furan-2-ylmethyl)-2-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NCc1ccco1)NCC(c1cccs1)N1CCCC1.I
InChIInChI=1S/C19H27N5O2S.HI/c1-20-19(23-14-18(25)21-12-15-6-4-10-26-15)22-13-16(17-7-5-11-27-17)24-8-2-3-9-24;/h4-7,10-11,16H,2-3,8-9,12-14H2,1H3,(H,21,25)(H2,20,22,23);1H
InChIKeyRJOGOOXWOHZSMU-UHFFFAOYSA-N
MW517.44 g/mol
LogP2.58
Rot. Bonds8

About N-(furan-2-ylmethyl)-2-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide

N-(furan-2-ylmethyl)-2-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111012730) has the molecular formula C19H28IN5O2S and a molecular weight of 517.44 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111012730
Molecular FormulaC19H28IN5O2S
Molecular Weight517.44 g/mol
Exact Mass517.10
IUPAC NameN-(furan-2-ylmethyl)-2-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NCc1ccco1)NCC(c1cccs1)N1CCCC1.I
InChIInChI=1S/C19H27N5O2S.HI/c1-20-19(23-14-18(25)21-12-15-6-4-10-26-15)22-13-16(17-7-5-11-27-17)24-8-2-3-9-24;/h4-7,10-11,16H,2-3,8-9,12-14H2,1H3,(H,21,25)(H2,20,22,23);1H
InChIKeyRJOGOOXWOHZSMU-UHFFFAOYSA-N
XLogP2.58
TPSA81.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.44
LogP ≤ 52.58
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

N-(furan-2-ylmethyl)-2-[[N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111284264
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)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111012532
2-[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
CID 111937066
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111008247
N-cyclohexyl-2-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111012024
2-[[ethylamino-[(2-morpholin-4-yl-2-thiophen-2-ylethyl)amino]methylidene]amino]-N-(furan-2-ylmethyl)acetamide
CID 111284411
N-(furan-2-ylmethyl)-2-[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111393492
2-[[N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111284188
N-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide
CID 111284159
2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111007664
1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012451

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide (CID 111012730) is N-(furan-2-ylmethyl)-2-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide is C/N=C(\NCC(=O)NCc1ccco1)NCC(c1cccs1)N1CCCC1.I.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is RJOGOOXWOHZSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2S.HI/c1-20-19(23-14-18(25)21-12-15-6-4-10-26-15)22-13-16(17-7-5-11-27-17)24-8-2-3-9-24;/h4-7,10-11,16H,2-3,8-9,12-14H2,1H3,(H,21,25)(H2,20,22,23);1H.
What are the key properties of N-(furan-2-ylmethyl)-2-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide?
N-(furan-2-ylmethyl)-2-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 517.44 g/mol, XLogP of 2.58, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111012730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).