4-[1-(4-tert-butylphenyl)-5-(4-carbamimidoylphenyl)pyrrolidin-2-yl]benzenecarboximidamide

C28H33N5 — CID 67236457

IUPAC4-[1-(4-tert-butylphenyl)-5-(4-carbamimidoylphenyl)pyrrolidin-2-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(C2CCC(c3ccc(/C(N)=N/[H])cc3)N2c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C28H33N5/c1-28(2,3)22-12-14-23(15-13-22)33-24(18-4-8-20(9-5-18)26(29)30)16-17-25(33)19-6-10-21(11-7-19)27(31)32/h4-15,24-25H,16-17H2,1-3H3,(H3,29,30)(H3,31,32)
InChIKeyVVLYLKLZAUZTCI-UHFFFAOYSA-N
MW439.61 g/mol
LogP5.64
Rot. Bonds5

About 4-[1-(4-tert-butylphenyl)-5-(4-carbamimidoylphenyl)pyrrolidin-2-yl]benzenecarboximidamide

4-[1-(4-tert-butylphenyl)-5-(4-carbamimidoylphenyl)pyrrolidin-2-yl]benzenecarboximidamide (PubChem CID 67236457) has the molecular formula C28H33N5 and a molecular weight of 439.61 g/mol. Its IUPAC name is 4-[1-(4-tert-butylphenyl)-5-(4-carbamimidoylphenyl)pyrrolidin-2-yl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[1-(4-tert-butylphenyl)-5-(4-carbamimidoylphenyl)pyrrolidin-2-yl]benzenecarboximidamide
PubChem CID67236457
Molecular FormulaC28H33N5
Molecular Weight439.61 g/mol
Exact Mass439.27
IUPAC Name4-[1-(4-tert-butylphenyl)-5-(4-carbamimidoylphenyl)pyrrolidin-2-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(C2CCC(c3ccc(/C(N)=N/[H])cc3)N2c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C28H33N5/c1-28(2,3)22-12-14-23(15-13-22)33-24(18-4-8-20(9-5-18)26(29)30)16-17-25(33)19-6-10-21(11-7-19)27(31)32/h4-15,24-25H,16-17H2,1-3H3,(H3,29,30)(H3,31,32)
InChIKeyVVLYLKLZAUZTCI-UHFFFAOYSA-N
XLogP5.64
TPSA102.98 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.61
LogP ≤ 55.64
H-Bond Donors ≤ 54
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 4-[1-(4-tert-butylphenyl)-5-(4-carbamimidoylphenyl)pyrrolidin-2-yl]benzenecarboximidamide?
The IUPAC name of 4-[1-(4-tert-butylphenyl)-5-(4-carbamimidoylphenyl)pyrrolidin-2-yl]benzenecarboximidamide (CID 67236457) is 4-[1-(4-tert-butylphenyl)-5-(4-carbamimidoylphenyl)pyrrolidin-2-yl]benzenecarboximidamide.
What is the SMILES notation for 4-[1-(4-tert-butylphenyl)-5-(4-carbamimidoylphenyl)pyrrolidin-2-yl]benzenecarboximidamide?
The canonical SMILES for 4-[1-(4-tert-butylphenyl)-5-(4-carbamimidoylphenyl)pyrrolidin-2-yl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(C2CCC(c3ccc(/C(N)=N/[H])cc3)N2c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 4-[1-(4-tert-butylphenyl)-5-(4-carbamimidoylphenyl)pyrrolidin-2-yl]benzenecarboximidamide?
The InChIKey is VVLYLKLZAUZTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5/c1-28(2,3)22-12-14-23(15-13-22)33-24(18-4-8-20(9-5-18)26(29)30)16-17-25(33)19-6-10-21(11-7-19)27(31)32/h4-15,24-25H,16-17H2,1-3H3,(H3,29,30)(H3,31,32).
What are the key properties of 4-[1-(4-tert-butylphenyl)-5-(4-carbamimidoylphenyl)pyrrolidin-2-yl]benzenecarboximidamide?
4-[1-(4-tert-butylphenyl)-5-(4-carbamimidoylphenyl)pyrrolidin-2-yl]benzenecarboximidamide has a molecular weight of 439.61 g/mol, XLogP of 5.64, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-tert-butylphenyl)-5-(4-carbamimidoylphenyl)pyrrolidin-2-yl]benzenecarboximidamide is sourced from PubChem (CID 67236457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).