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

C21H30IN5O2 — CID 111326339

IUPACN-(furan-2-ylmethyl)-2-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NCc1ccco1)NCC(c1ccccc1)N1CCCC1.I
InChIInChI=1S/C21H29N5O2.HI/c1-22-21(25-16-20(27)23-14-18-10-7-13-28-18)24-15-19(26-11-5-6-12-26)17-8-3-2-4-9-17;/h2-4,7-10,13,19H,5-6,11-12,14-16H2,1H3,(H,23,27)(H2,22,24,25);1H
InChIKeyKEXBNFPGZDGFCI-UHFFFAOYSA-N
MW511.41 g/mol
LogP2.52
Rot. Bonds8

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

N-(furan-2-ylmethyl)-2-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111326339) has the molecular formula C21H30IN5O2 and a molecular weight of 511.41 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111326339
Molecular FormulaC21H30IN5O2
Molecular Weight511.41 g/mol
Exact Mass511.14
IUPAC NameN-(furan-2-ylmethyl)-2-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NCc1ccco1)NCC(c1ccccc1)N1CCCC1.I
InChIInChI=1S/C21H29N5O2.HI/c1-22-21(25-16-20(27)23-14-18-10-7-13-28-18)24-15-19(26-11-5-6-12-26)17-8-3-2-4-9-17;/h2-4,7-10,13,19H,5-6,11-12,14-16H2,1H3,(H,23,27)(H2,22,24,25);1H
InChIKeyKEXBNFPGZDGFCI-UHFFFAOYSA-N
XLogP2.52
TPSA81.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.41
LogP ≤ 52.52
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

N-(furan-2-ylmethyl)-2-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111012730
2-[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
CID 111937066
N-(furan-2-ylmethyl)-2-[[N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111284264
N-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111326259
2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111007664
N-(furan-2-ylmethyl)-2-[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111393492
N-(furan-2-ylmethyl)-2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]acetamide
CID 111123829
N-(furan-2-ylmethyl)-2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111411071
2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide
CID 111008773
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109410120
2-[[N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
CID 111323953
N-(furan-2-ylmethyl)-2-phenyl-2-pyrrolidin-1-ylethanamine
CID 43180875

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide (CID 111326339) is N-(furan-2-ylmethyl)-2-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide is C/N=C(\NCC(=O)NCc1ccco1)NCC(c1ccccc1)N1CCCC1.I.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is KEXBNFPGZDGFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2.HI/c1-22-21(25-16-20(27)23-14-18-10-7-13-28-18)24-15-19(26-11-5-6-12-26)17-8-3-2-4-9-17;/h2-4,7-10,13,19H,5-6,11-12,14-16H2,1H3,(H,23,27)(H2,22,24,25);1H.
What are the key properties of N-(furan-2-ylmethyl)-2-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide?
N-(furan-2-ylmethyl)-2-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 511.41 g/mol, XLogP of 2.52, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111326339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).