N-[4-[[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide

C24H28N4O3 — CID 111686268

IUPACN-[4-[[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
SMILESC/N=C(/NCc1ccc(NC(=O)c2ccco2)cc1)NCC(C)Oc1ccccc1C
InChIInChI=1S/C24H28N4O3/c1-17-7-4-5-8-21(17)31-18(2)15-26-24(25-3)27-16-19-10-12-20(13-11-19)28-23(29)22-9-6-14-30-22/h4-14,18H,15-16H2,1-3H3,(H,28,29)(H2,25,26,27)
InChIKeyWIRJYITXCUTPJT-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.97
Rot. Bonds8

About N-[4-[[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide

N-[4-[[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide (PubChem CID 111686268) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is N-[4-[[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
PubChem CID111686268
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC NameN-[4-[[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
SMILESC/N=C(/NCc1ccc(NC(=O)c2ccco2)cc1)NCC(C)Oc1ccccc1C
InChIInChI=1S/C24H28N4O3/c1-17-7-4-5-8-21(17)31-18(2)15-26-24(25-3)27-16-19-10-12-20(13-11-19)28-23(29)22-9-6-14-30-22/h4-14,18H,15-16H2,1-3H3,(H,28,29)(H2,25,26,27)
InChIKeyWIRJYITXCUTPJT-UHFFFAOYSA-N
XLogP3.97
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.97
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'}

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Related Compounds

N-[4-[[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111342994
N-[4-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111865926
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
N-[4-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111215746
N-[4-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111938377
2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 111686960
3-[[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]methyl]-N-propylbenzamide
CID 111686266
methyl 2-methoxy-5-[[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111687051
N-[4-[[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111692939
N-[4-[[[N-[2-(4-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111196246
N-[4-[(4-propan-2-yloxyphenyl)methylcarbamoyl]phenyl]furan-2-carboxamide
CID 55589199

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide?
The IUPAC name of N-[4-[[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide (CID 111686268) is N-[4-[[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[4-[[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide is C/N=C(/NCc1ccc(NC(=O)c2ccco2)cc1)NCC(C)Oc1ccccc1C.
What is the InChIKey of N-[4-[[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide?
The InChIKey is WIRJYITXCUTPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-17-7-4-5-8-21(17)31-18(2)15-26-24(25-3)27-16-19-10-12-20(13-11-19)28-23(29)22-9-6-14-30-22/h4-14,18H,15-16H2,1-3H3,(H,28,29)(H2,25,26,27).
What are the key properties of N-[4-[[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide?
N-[4-[[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide has a molecular weight of 420.51 g/mol, XLogP of 3.97, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 111686268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).