N-[4-[[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide

C23H27IN4O2 — CID 111342994

IUPACN-[4-[[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
SMILESC/N=C(/NCc1ccc(NC(=O)c2ccco2)cc1)NCC(C)c1ccccc1.I
InChIInChI=1S/C23H26N4O2.HI/c1-17(19-7-4-3-5-8-19)15-25-23(24-2)26-16-18-10-12-20(13-11-18)27-22(28)21-9-6-14-29-21;/h3-14,17H,15-16H2,1-2H3,(H,27,28)(H2,24,25,26);1H
InChIKeyBJOMUVWSFDVPKU-UHFFFAOYSA-N
MW518.40 g/mol
LogP4.62
Rot. Bonds7

About N-[4-[[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide

N-[4-[[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide (PubChem CID 111342994) has the molecular formula C23H27IN4O2 and a molecular weight of 518.40 g/mol. Its IUPAC name is N-[4-[[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[4-[[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
PubChem CID111342994
Molecular FormulaC23H27IN4O2
Molecular Weight518.40 g/mol
Exact Mass518.12
IUPAC NameN-[4-[[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
SMILESC/N=C(/NCc1ccc(NC(=O)c2ccco2)cc1)NCC(C)c1ccccc1.I
InChIInChI=1S/C23H26N4O2.HI/c1-17(19-7-4-3-5-8-19)15-25-23(24-2)26-16-18-10-12-20(13-11-18)27-22(28)21-9-6-14-29-21;/h3-14,17H,15-16H2,1-2H3,(H,27,28)(H2,24,25,26);1H
InChIKeyBJOMUVWSFDVPKU-UHFFFAOYSA-N
XLogP4.62
TPSA78.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.40
LogP ≤ 54.62
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-[4-[[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111621798
N-[4-[[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111676676
methyl N-[4-[[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111342240
2-methyl-N-[4-[[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]methyl]phenyl]propanamide
CID 111342883
1-benzyl-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 110953981
N-[4-[[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111686268
1-benzyl-2-methyl-3-(2-phenylpropyl)guanidine
CID 110953982
N-[4-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111215746
N-[3-[[[N-[2-(diethylamino)-2-phenylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111011190
N-[4-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111865926
N-[4-[[[N-[2-(4-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111196246
N-[4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 110998167

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?
The IUPAC name of N-[4-[[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide (CID 111342994) is N-[4-[[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide.
What is the SMILES notation for N-[4-[[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?
The canonical SMILES for N-[4-[[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide is C/N=C(/NCc1ccc(NC(=O)c2ccco2)cc1)NCC(C)c1ccccc1.I.
What is the InChIKey of N-[4-[[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?
The InChIKey is BJOMUVWSFDVPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2.HI/c1-17(19-7-4-3-5-8-19)15-25-23(24-2)26-16-18-10-12-20(13-11-18)27-22(28)21-9-6-14-29-21;/h3-14,17H,15-16H2,1-2H3,(H,27,28)(H2,24,25,26);1H.
What are the key properties of N-[4-[[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?
N-[4-[[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide has a molecular weight of 518.40 g/mol, XLogP of 4.62, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide is sourced from PubChem (CID 111342994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).