N-[3-[[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide

C25H30N4O3 — CID 111690200

IUPACN-[3-[[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
SMILESC/N=C(/NCc1cccc(NC(=O)c2ccco2)c1)NCc1ccccc1OC(C)(C)C
InChIInChI=1S/C25H30N4O3/c1-25(2,3)32-21-12-6-5-10-19(21)17-28-24(26-4)27-16-18-9-7-11-20(15-18)29-23(30)22-13-8-14-31-22/h5-15H,16-17H2,1-4H3,(H,29,30)(H2,26,27,28)
InChIKeyRFILKEUSIJLPEH-UHFFFAOYSA-N
MW434.54 g/mol
LogP4.57
Rot. Bonds7

About N-[3-[[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide

N-[3-[[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide (PubChem CID 111690200) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is N-[3-[[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
PubChem CID111690200
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC NameN-[3-[[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
SMILESC/N=C(/NCc1cccc(NC(=O)c2ccco2)c1)NCc1ccccc1OC(C)(C)C
InChIInChI=1S/C25H30N4O3/c1-25(2,3)32-21-12-6-5-10-19(21)17-28-24(26-4)27-16-18-9-7-11-20(15-18)29-23(30)22-13-8-14-31-22/h5-15H,16-17H2,1-4H3,(H,29,30)(H2,26,27,28)
InChIKeyRFILKEUSIJLPEH-UHFFFAOYSA-N
XLogP4.57
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.57
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-[3-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111216112
N-[3-[[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111690367
N-[3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111868124
N-[3-[[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111902043
N-[3-[[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111201000
N-[3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111868123
N-[3-[[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111134401
N-[4-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111215746
N-[3-[[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111889513
N-[4-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111865926
N-[3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]phenyl]furan-2-carboxamide
CID 111128629
N-[3-[[[ethylamino-[(2-methoxyphenyl)methylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111216115

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide?
The IUPAC name of N-[3-[[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide (CID 111690200) is N-[3-[[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[3-[[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide is C/N=C(/NCc1cccc(NC(=O)c2ccco2)c1)NCc1ccccc1OC(C)(C)C.
What is the InChIKey of N-[3-[[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide?
The InChIKey is RFILKEUSIJLPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-25(2,3)32-21-12-6-5-10-19(21)17-28-24(26-4)27-16-18-9-7-11-20(15-18)29-23(30)22-13-8-14-31-22/h5-15H,16-17H2,1-4H3,(H,29,30)(H2,26,27,28).
What are the key properties of N-[3-[[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide?
N-[3-[[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide has a molecular weight of 434.54 g/mol, XLogP of 4.57, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 111690200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).