N-(furan-2-ylmethyl)-2-[[N'-methyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]carbamimidoyl]amino]acetamide;hydroiodide

C21H31IN4O2 — CID 111298670

IUPACN-(furan-2-ylmethyl)-2-[[N'-methyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NCc1ccco1)NC(C)c1ccc(CC(C)C)cc1.I
InChIInChI=1S/C21H30N4O2.HI/c1-15(2)12-17-7-9-18(10-8-17)16(3)25-21(22-4)24-14-20(26)23-13-19-6-5-11-27-19;/h5-11,15-16H,12-14H2,1-4H3,(H,23,26)(H2,22,24,25);1H
InChIKeyUSWALBYZWMYUJN-UHFFFAOYSA-N
MW498.41 g/mol
LogP3.64
Rot. Bonds8

About N-(furan-2-ylmethyl)-2-[[N'-methyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]carbamimidoyl]amino]acetamide;hydroiodide

N-(furan-2-ylmethyl)-2-[[N'-methyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111298670) has the molecular formula C21H31IN4O2 and a molecular weight of 498.41 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[[N'-methyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[[N'-methyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]carbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111298670
Molecular FormulaC21H31IN4O2
Molecular Weight498.41 g/mol
Exact Mass498.15
IUPAC NameN-(furan-2-ylmethyl)-2-[[N'-methyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NCc1ccco1)NC(C)c1ccc(CC(C)C)cc1.I
InChIInChI=1S/C21H30N4O2.HI/c1-15(2)12-17-7-9-18(10-8-17)16(3)25-21(22-4)24-14-20(26)23-13-19-6-5-11-27-19;/h5-11,15-16H,12-14H2,1-4H3,(H,23,26)(H2,22,24,25);1H
InChIKeyUSWALBYZWMYUJN-UHFFFAOYSA-N
XLogP3.64
TPSA78.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.41
LogP ≤ 53.64
H-Bond Donors ≤ 53
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-(furan-2-ylmethyl)-2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]acetamide
CID 111123829
N-tert-butyl-2-[[N'-methyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111298702
1-(furan-2-ylmethyl)-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948927
N-(furan-2-ylmethyl)-2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]acetamide
CID 111195464
2-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
CID 111130687
N-[2-[[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide
CID 9162418
N-(furan-2-ylmethyl)-2-[1-(4-phenylphenyl)ethylamino]acetamide
CID 47010968
N-(furan-2-ylmethyl)-2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]acetamide
CID 110982703
N-(furan-2-ylmethyl)-2-[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111393492
2-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide
CID 111201806
N'-[1-(4-ethylphenyl)ethyl]-N-(furan-2-ylmethyl)oxamide
CID 108510944
2-[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
CID 111937066

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[[N'-methyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]carbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[[N'-methyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]carbamimidoyl]amino]acetamide;hydroiodide (CID 111298670) is N-(furan-2-ylmethyl)-2-[[N'-methyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]carbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[[N'-methyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]carbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[[N'-methyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]carbamimidoyl]amino]acetamide;hydroiodide is C/N=C(\NCC(=O)NCc1ccco1)NC(C)c1ccc(CC(C)C)cc1.I.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[[N'-methyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]carbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is USWALBYZWMYUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2.HI/c1-15(2)12-17-7-9-18(10-8-17)16(3)25-21(22-4)24-14-20(26)23-13-19-6-5-11-27-19;/h5-11,15-16H,12-14H2,1-4H3,(H,23,26)(H2,22,24,25);1H.
What are the key properties of N-(furan-2-ylmethyl)-2-[[N'-methyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]carbamimidoyl]amino]acetamide;hydroiodide?
N-(furan-2-ylmethyl)-2-[[N'-methyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 498.41 g/mol, XLogP of 3.64, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[[N'-methyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111298670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).