N-[2-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide

C21H31IN4O2 — CID 111549210

IUPACN-[2-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
SMILESC/N=C(/NCCCc1ccc(C(C)C)cc1)NCCNC(=O)c1ccco1.I
InChIInChI=1S/C21H30N4O2.HI/c1-16(2)18-10-8-17(9-11-18)6-4-12-24-21(22-3)25-14-13-23-20(26)19-7-5-15-27-19;/h5,7-11,15-16H,4,6,12-14H2,1-3H3,(H,23,26)(H2,22,24,25);1H
InChIKeyHGRLGLNKYKRXBC-UHFFFAOYSA-N
MW498.41 g/mol
LogP3.55
Rot. Bonds9

About N-[2-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide

N-[2-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide (PubChem CID 111549210) has the molecular formula C21H31IN4O2 and a molecular weight of 498.41 g/mol. Its IUPAC name is N-[2-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
PubChem CID111549210
Molecular FormulaC21H31IN4O2
Molecular Weight498.41 g/mol
Exact Mass498.15
IUPAC NameN-[2-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
SMILESC/N=C(/NCCCc1ccc(C(C)C)cc1)NCCNC(=O)c1ccco1.I
InChIInChI=1S/C21H30N4O2.HI/c1-16(2)18-10-8-17(9-11-18)6-4-12-24-21(22-3)25-14-13-23-20(26)19-7-5-15-27-19;/h5,7-11,15-16H,4,6,12-14H2,1-3H3,(H,23,26)(H2,22,24,25);1H
InChIKeyHGRLGLNKYKRXBC-UHFFFAOYSA-N
XLogP3.55
TPSA78.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.41
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

2,2-dimethyl-N-[2-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111549148
N-[2-[(N'-methyl-N-propylcarbamimidoyl)amino]ethyl]furan-2-carboxamide
CID 111225967
N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111628008
N-[2-[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111356954
1-ethyl-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine
CID 111549261
N-[2-[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111640598
tert-butyl N-[3-[[N-[2-(furan-2-carbonylamino)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111887057
N-[2-[[N-(2,3-diphenylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 109389519
N-[2-[(N'-methyl-N-octan-2-ylcarbamimidoyl)amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111212404
N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111349578
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine
CID 111549267
N-[2-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111174405

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide?
The IUPAC name of N-[2-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide (CID 111549210) is N-[2-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide.
What is the SMILES notation for N-[2-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide?
The canonical SMILES for N-[2-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide is C/N=C(/NCCCc1ccc(C(C)C)cc1)NCCNC(=O)c1ccco1.I.
What is the InChIKey of N-[2-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide?
The InChIKey is HGRLGLNKYKRXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2.HI/c1-16(2)18-10-8-17(9-11-18)6-4-12-24-21(22-3)25-14-13-23-20(26)19-7-5-15-27-19;/h5,7-11,15-16H,4,6,12-14H2,1-3H3,(H,23,26)(H2,22,24,25);1H.
What are the key properties of N-[2-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide?
N-[2-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide has a molecular weight of 498.41 g/mol, XLogP of 3.55, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide is sourced from PubChem (CID 111549210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).