N'-(2-methylpropyl)-4-[4-[4-[N'-(2-methylpropyl)carbamimidoyl]phenyl]furan-2-yl]benzenecarboximidamide

C26H32N4O — CID 10624891

IUPACN'-(2-methylpropyl)-4-[4-[4-[N'-(2-methylpropyl)carbamimidoyl]phenyl]furan-2-yl]benzenecarboximidamide
SMILESCC(C)C/N=C(\N)c1ccc(-c2coc(-c3ccc(/C(N)=N/CC(C)C)cc3)c2)cc1
InChIInChI=1S/C26H32N4O/c1-17(2)14-29-25(27)21-9-5-19(6-10-21)23-13-24(31-16-23)20-7-11-22(12-8-20)26(28)30-15-18(3)4/h5-13,16-18H,14-15H2,1-4H3,(H2,27,29)(H2,28,30)
InChIKeyMKMHCJRUSRBBPY-UHFFFAOYSA-N
MW416.57 g/mol
LogP5.34
Rot. Bonds8

About N'-(2-methylpropyl)-4-[4-[4-[N'-(2-methylpropyl)carbamimidoyl]phenyl]furan-2-yl]benzenecarboximidamide

N'-(2-methylpropyl)-4-[4-[4-[N'-(2-methylpropyl)carbamimidoyl]phenyl]furan-2-yl]benzenecarboximidamide (PubChem CID 10624891) has the molecular formula C26H32N4O and a molecular weight of 416.57 g/mol. Its IUPAC name is N'-(2-methylpropyl)-4-[4-[4-[N'-(2-methylpropyl)carbamimidoyl]phenyl]furan-2-yl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-(2-methylpropyl)-4-[4-[4-[N'-(2-methylpropyl)carbamimidoyl]phenyl]furan-2-yl]benzenecarboximidamide
PubChem CID10624891
Molecular FormulaC26H32N4O
Molecular Weight416.57 g/mol
Exact Mass416.26
IUPAC NameN'-(2-methylpropyl)-4-[4-[4-[N'-(2-methylpropyl)carbamimidoyl]phenyl]furan-2-yl]benzenecarboximidamide
SMILESCC(C)C/N=C(\N)c1ccc(-c2coc(-c3ccc(/C(N)=N/CC(C)C)cc3)c2)cc1
InChIInChI=1S/C26H32N4O/c1-17(2)14-29-25(27)21-9-5-19(6-10-21)23-13-24(31-16-23)20-7-11-22(12-8-20)26(28)30-15-18(3)4/h5-13,16-18H,14-15H2,1-4H3,(H2,27,29)(H2,28,30)
InChIKeyMKMHCJRUSRBBPY-UHFFFAOYSA-N
XLogP5.34
TPSA89.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.57
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(2-methylpropyl)-4-[4-[4-[N'-(2-methylpropyl)carbamimidoyl]phenyl]furan-2-yl]benzenecarboximidamide?
The IUPAC name of N'-(2-methylpropyl)-4-[4-[4-[N'-(2-methylpropyl)carbamimidoyl]phenyl]furan-2-yl]benzenecarboximidamide (CID 10624891) is N'-(2-methylpropyl)-4-[4-[4-[N'-(2-methylpropyl)carbamimidoyl]phenyl]furan-2-yl]benzenecarboximidamide.
What is the SMILES notation for N'-(2-methylpropyl)-4-[4-[4-[N'-(2-methylpropyl)carbamimidoyl]phenyl]furan-2-yl]benzenecarboximidamide?
The canonical SMILES for N'-(2-methylpropyl)-4-[4-[4-[N'-(2-methylpropyl)carbamimidoyl]phenyl]furan-2-yl]benzenecarboximidamide is CC(C)C/N=C(\N)c1ccc(-c2coc(-c3ccc(/C(N)=N/CC(C)C)cc3)c2)cc1.
What is the InChIKey of N'-(2-methylpropyl)-4-[4-[4-[N'-(2-methylpropyl)carbamimidoyl]phenyl]furan-2-yl]benzenecarboximidamide?
The InChIKey is MKMHCJRUSRBBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O/c1-17(2)14-29-25(27)21-9-5-19(6-10-21)23-13-24(31-16-23)20-7-11-22(12-8-20)26(28)30-15-18(3)4/h5-13,16-18H,14-15H2,1-4H3,(H2,27,29)(H2,28,30).
What are the key properties of N'-(2-methylpropyl)-4-[4-[4-[N'-(2-methylpropyl)carbamimidoyl]phenyl]furan-2-yl]benzenecarboximidamide?
N'-(2-methylpropyl)-4-[4-[4-[N'-(2-methylpropyl)carbamimidoyl]phenyl]furan-2-yl]benzenecarboximidamide has a molecular weight of 416.57 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-methylpropyl)-4-[4-[4-[N'-(2-methylpropyl)carbamimidoyl]phenyl]furan-2-yl]benzenecarboximidamide is sourced from PubChem (CID 10624891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).